BIAdb: A Database for Benzylisoquinoline Alkaloids

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Citation: If you are using this server please cite:- Singla D, Sharma A, Kaur J, Panwar B, and Raghava GPS (2010): BIAdb: A curated database of benzylisoquinoline alkaloids. BMC Pharmacology 10:4.

Record No. 1 of 69

ID	1070
Name	Acetaminophen
Pubchem ID	1983
KEGG ID	D00217
Source	Derivative of acetanilide
Type	Unknown
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	151.16
Exact mass	151.063329
Molecular formula	C₈H₉NO₂
XlogP	0.5
Topological Polar Surface Area	49.3
H-Bond Donor	2
H-Bond Acceptor	2
Rotational Bond Count	1
IUPAC Name	N-(4-hydroxyphenyl)acetamide
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CC(=O)NC1=CC=C(C=C1)O
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 2 of 69

ID	1073
Name	Acetaminophen
Pubchem ID	24847933
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	No
Molecular Weight	966.97
Exact mass	966.388835
Molecular formula	C₄₅H₅₉N₈O₁₄P
XlogP	N/A
Topological Polar Surface Area	303
H-Bond Donor	8
H-Bond Acceptor	16
Rotational Bond Count	6
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CC(C)CC1(C(=O)NC(=O)NC1=O)CC=C.CC(=O)NC1=CC=C(C=C1)O.CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C.OP(=O)(O)O
Isomeric SMILE	CC(C)CC1(C(=O)NC(=O)NC1=O)CC=C.CC(=O)NC1=CC=C(C=C1)O.CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C.OP(=O)(O)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 3 of 69

ID	1232
Name	Aspirin
Pubchem ID	2244
KEGG ID	D00109
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	180.16
Exact mass	180.042259
Molecular formula	C₉H₈O₄
XlogP	1.2
Topological Polar Surface Area	63.6
H-Bond Donor	1
H-Bond Acceptor	4
Rotational Bond Count	3
IUPAC Name	2-acetyloxybenzoic acid
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CC(=O)OC1=CC=CC=C1C(=O)O
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 4 of 69

ID	1236
Name	Aspirin
Pubchem ID	23724834
KEGG ID	D02154
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	No
Molecular Weight	1328.84
Exact mass	1327.48672
Molecular formula	C₇₁H₇₈ClN₃O₂₀
XlogP	N/A
Topological Polar Surface Area	315
H-Bond Donor	7
H-Bond Acceptor	23
Rotational Bond Count	8
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CC(=O)OC1=CC=CC=C1C(=O)O.CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O.CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O.CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O.C1=CC(=CC=C1C(=O)O)C(=O)O.Cl
Isomeric SMILE	CC(=O)OC1=CC=CC=C1C(=O)O.CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O.CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O.CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O.C1=CC(=CC=C1C(=O)O)C(=O)O.Cl
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 5 of 69

ID	1642
Name	Buprenorphine
Pubchem ID	11969480
KEGG ID	N/A
Source	Derivative of thebaine
Type	Unknown
Function	Analgesic
Drug Like Properties	No
Molecular Weight	504.10
Exact mass	503.280237
Molecular formula	C₂₉H₄₂ClNO₄
XlogP	N/A
Topological Polar Surface Area	62.2
H-Bond Donor	3
H-Bond Acceptor	5
Rotational Bond Count	5
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O.Cl
Isomeric SMILE	C[C@]([C@H]1C[C@@]23CCC1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O.Cl
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 6 of 69

ID	1647
Name	Buprenorphine
Pubchem ID	441363
KEGG ID	D07132
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	467.64
Exact mass	467.303559
Molecular formula	C₂₉H₄₁NO₄
XlogP	5
Topological Polar Surface Area	62.2
H-Bond Donor	2
H-Bond Acceptor	5
Rotational Bond Count	5
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O
Isomeric SMILE	CC(C)(C)C(C)([C@H]1C[C@@]23CCC1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 7 of 69

ID	1651
Name	Buprenorphine-d4
Pubchem ID	6914096
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	471.66
Exact mass	471.328666
Molecular formula	C₂₉H₄₁NO₄
XlogP	5
Topological Polar Surface Area	62.2
H-Bond Donor	2
H-Bond Acceptor	5
Rotational Bond Count	5
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O
Isomeric SMILE	[2H]C1(CC1C([2H])([2H])N2CC[C@]34[C@@H]5C6(CC[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)C[C@@H]6[C@@](C)(C(C)(C)C)O)OC)[2H]
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 8 of 69

ID	1653
Name	Butorphanol
Pubchem ID	5361092
KEGG ID	D03197
Source	Synthetic
Type	Unknown
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	327.46
Exact mass	327.219829
Molecular formula	C₂₁H₂₉NO₂
XlogP	3.8
Topological Polar Surface Area	43.7
H-Bond Donor	2
H-Bond Acceptor	3
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C1CCC2(C3CC4=C(C2(C1)CCN3CC5CCC5)C=C(C=C4)O)O
Isomeric SMILE	C1CC[C@]2([C@H]3CC4=C([C@]2(C1)CCN3CC5CCC5)C=C(C=C4)O)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 9 of 69

ID	1806
Name	Codeine
Pubchem ID	223652
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	No
Molecular Weight	397.44
Exact mass	397.119523
Molecular formula	C₁₈H₂₃NO₇S
XlogP	N/A
Topological Polar Surface Area	117
H-Bond Donor	3
H-Bond Acceptor	8
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.OS(=O)(=O)O
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 10 of 69

ID	1809
Name	Codeine
Pubchem ID	23724833
KEGG ID	D02101
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	No
Molecular Weight	844.82
Exact mass	844.331242
Molecular formula	C₃₈H₅₈N₂O₁₅P₂
XlogP	N/A
Topological Polar Surface Area	240
H-Bond Donor	9
H-Bond Acceptor	17
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C.C.CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.O.OP(=O)(O)O.OP(=O)(O)O
Isomeric SMILE	C.C.CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O.CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O.O.OP(=O)(O)O.OP(=O)(O)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 11 of 69

ID	1812
Name	Codeine
Pubchem ID	24832059
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	No
Molecular Weight	396.35
Exact mass	396.121214
Molecular formula	C₁₈H₂₃NO₇P-
XlogP	N/A
Topological Polar Surface Area	123
H-Bond Donor	3
H-Bond Acceptor	8
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.OP(=O)(O)[O-]
Isomeric SMILE	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O.OP(=O)(O)[O-]
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 12 of 69

ID	1817
Name	Codeine
Pubchem ID	5284371
KEGG ID	C06174
Source	Papaver setigerum
Type	Natural
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	299.36
Exact mass	299.152144
Molecular formula	C₁₈H₂₁NO₃
XlogP	1.1
Topological Polar Surface Area	41.9
H-Bond Donor	1
H-Bond Acceptor	4
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O
Isomeric SMILE	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O
Drugpedia	wiki
References	1. Slavikova,Collect.Czech.Chem.Commun.,61,(1996),1047 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 13 of 69

ID	1818
Name	Codeine
Pubchem ID	5284371
KEGG ID	C06174
Source	Papaver somniferum
Type	Natural
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	299.36
Exact mass	299.152144
Molecular formula	C₁₈H₂₁NO₃
XlogP	1.1
Topological Polar Surface Area	41.9
H-Bond Donor	1
H-Bond Acceptor	4
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O
Isomeric SMILE	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 14 of 69

ID	1821
Name	Codeine
Pubchem ID	5359227
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	No
Molecular Weight	397.36
Exact mass	397.129039
Molecular formula	C₁₈H₂₄NO₇P
XlogP	N/A
Topological Polar Surface Area	120
H-Bond Donor	4
H-Bond Acceptor	8
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.OP(=O)(O)O
Isomeric SMILE	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O.OP(=O)(O)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 15 of 69

ID	1824
Name	Codeine
Pubchem ID	5362471
KEGG ID	D00195
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	No
Molecular Weight	317.38
Exact mass	317.162708
Molecular formula	C₁₈H₂₃NO₄
XlogP	N/A
Topological Polar Surface Area	42.9
H-Bond Donor	2
H-Bond Acceptor	5
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.O
Isomeric SMILE	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O.O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 16 of 69

ID	1827
Name	Codeine-6-glucuronide
Pubchem ID	5489029
KEGG ID	C16577
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	475.49
Exact mass	475.184232
Molecular formula	C₂₄H₂₉NO₉
XlogP	-2.5
Topological Polar Surface Area	138
H-Bond Donor	4
H-Bond Acceptor	10
Rotational Bond Count	4
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)OC6C(C(C(C(O6)C(=O)O)O)O)O
Isomeric SMILE	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 17 of 69

ID	1828
Name	Codeine-7,8-oxide
Pubchem ID	187755
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	315.36
Exact mass	315.147058
Molecular formula	C₁₈H₂₁NO₄
XlogP	1.2
Topological Polar Surface Area	54.5
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C6C4O6)O
Isomeric SMILE	CN1CC[C@]23[C@@H]4[C@@H]1CC5=C2C(=C(C=C5)OC)O[C@@H]3[C@H]([C@@H]6[C@H]4O6)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 18 of 69

ID	2018
Name	Dextrorphan tartrate
Pubchem ID	5484438
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	No
Molecular Weight	407.46
Exact mass	407.194402
Molecular formula	C₂₁H₂₉NO₇
XlogP	N/A
Topological Polar Surface Area	139
H-Bond Donor	5
H-Bond Acceptor	8
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O.C(C(C(=O)O)O)(C(=O)O)O
Isomeric SMILE	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 19 of 69

ID	2024
Name	Dihydrocodeine
Pubchem ID	3063
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	301.38
Exact mass	301.167794
Molecular formula	C₁₈H₂₃NO₃
XlogP	2.2
Topological Polar Surface Area	41.9
H-Bond Donor	1
H-Bond Acceptor	4
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)O
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 20 of 69

ID	2027
Name	Dihydromorphine
Pubchem ID	5359421
KEGG ID	C11782
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	287.35
Exact mass	287.152144
Molecular formula	C₁₇H₂₁NO₃
XlogP	1.8
Topological Polar Surface Area	52.9
H-Bond Donor	2
H-Bond Acceptor	4
Rotational Bond Count	0
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(CC4)O
Isomeric SMILE	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](CC4)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 21 of 69

ID	2057
Name	Drotaverin
Pubchem ID	1712095
KEGG ID	D07088
Source	Hungarian drug
Type	Natural
Function	Analgesic
Drug Like Properties	No
Molecular Weight	397.51
Exact mass	397.225308
Molecular formula	C₂₄H₃₁NO₄
XlogP	5.4
Topological Polar Surface Area	49
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	9
IUPAC Name	(1Z)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-3,4-dihydro-2H-isoquinoline
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CCOC1=C(C=C(C=C1)C=C2C3=CC(=C(C=C3CCN2)OCC)OCC)OCC
Isomeric SMILE	CCOC1=C(C=C(C=C1)/C=C2/C3=CC(=C(C=C3CCN2)OCC)OCC)OCC
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 22 of 69

ID	2151
Name	Ethylmorphine
Pubchem ID	5359271
KEGG ID	C07537
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	313.39
Exact mass	313.167794
Molecular formula	C₁₉H₂₃NO₃
XlogP	1.5
Topological Polar Surface Area	41.9
H-Bond Donor	1
H-Bond Acceptor	4
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CCOC1=C2C3=C(CC4C5C3(CCN4C)C(O2)C(C=C5)O)C=C1
Isomeric SMILE	CCOC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4C)[C@@H](O2)[C@H](C=C5)O)C=C1
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 23 of 69

ID	2153
Name	Etorphine
Pubchem ID	26721
KEGG ID	N/A
Source	Synthetic
Type	Unknown
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	411.53
Exact mass	411.240959
Molecular formula	C₂₅H₃₃NO₄
XlogP	3.1
Topological Polar Surface Area	62.2
H-Bond Donor	2
H-Bond Acceptor	5
Rotational Bond Count	4
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CCCC(C)(C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)C)OC)O
Isomeric SMILE	CCCC(C)(C1C[C@@]23C=CC1(C4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)C)OC)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 24 of 69

ID	2271
Name	Heroin
Pubchem ID	15168
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	No
Molecular Weight	405.87
Exact mass	405.134301
Molecular formula	C₂₁H₂₄ClNO₅
XlogP	N/A
Topological Polar Surface Area	66.3
H-Bond Donor	1
H-Bond Acceptor	6
Rotational Bond Count	4
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC(=O)C)CC[NH+]3C.[Cl-]
Isomeric SMILE	CC(=O)O[C@H]1C=C[C@H]2C3CC4=C5[C@]2(C1OC5=C(C=C4)OC(=O)C)CC[NH+]3C.[Cl-]
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 25 of 69

ID	2289
Name	Hydrocodone
Pubchem ID	5284569
KEGG ID	C08024
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	299.36
Exact mass	299.152144
Molecular formula	C₁₈H₂₁NO₃
XlogP	2.2
Topological Polar Surface Area	38.8
H-Bond Donor	0
H-Bond Acceptor	4
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4
Isomeric SMILE	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)CC4
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 26 of 69

ID	2291
Name	Hydrocodone
Pubchem ID	5463977
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	No
Molecular Weight	449.45
Exact mass	449.168581
Molecular formula	C₂₂H₂₇NO₉
XlogP	N/A
Topological Polar Surface Area	154
H-Bond Donor	4
H-Bond Acceptor	10
Rotational Bond Count	4
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4.C(C(C(=O)O)O)(C(=O)O)O
Isomeric SMILE	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)CC4.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 27 of 69

ID	2293
Name	Hydrocodone
Pubchem ID	5463978
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	No
Molecular Weight	467.47
Exact mass	467.179146
Molecular formula	C₂₂H₂₉NO₁₀
XlogP	N/A
Topological Polar Surface Area	155
H-Bond Donor	5
H-Bond Acceptor	11
Rotational Bond Count	4
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4.C(C(C(=O)O)O)(C(=O)O)O.O
Isomeric SMILE	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)CC4.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O.O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 28 of 69

ID	2296
Name	Hydromorphone
Pubchem ID	517283
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	No
Molecular Weight	321.80
Exact mass	321.113171
Molecular formula	C₁₇H₂₀ClNO₃
XlogP	N/A
Topological Polar Surface Area	49.8
H-Bond Donor	2
H-Bond Acceptor	4
Rotational Bond Count	0
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(=O)CC4.Cl
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 29 of 69

ID	2297
Name	Hydromorphone
Pubchem ID	5284570
KEGG ID	C07042
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	285.34
Exact mass	285.136493
Molecular formula	C₁₇H₁₉NO₃
XlogP	1.8
Topological Polar Surface Area	49.8
H-Bond Donor	1
H-Bond Acceptor	4
Rotational Bond Count	0
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(=O)CC4
Isomeric SMILE	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3C(=O)CC4
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 30 of 69

ID	2298
Name	Hydromorphone
Pubchem ID	5484367
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	No
Molecular Weight	319.78
Exact mass	319.097521
Molecular formula	C₁₇H₁₈ClNO₃
XlogP	N/A
Topological Polar Surface Area	49.8
H-Bond Donor	2
H-Bond Acceptor	4
Rotational Bond Count	0
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(=O)C=C4.Cl
Isomeric SMILE	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3C(=O)C=C4.Cl
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 31 of 69

ID	2459
Name	Isothebaine
Pubchem ID	11281
KEGG ID	C09550
Source	Papaver bracteatum
Type	Natural
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	311.37
Exact mass	311.152144
Molecular formula	C₁₉H₂₁NO₃
XlogP	2.6
Topological Polar Surface Area	41.9
H-Bond Donor	1
H-Bond Acceptor	4
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=CC=C4)OC)O)OC
Isomeric SMILE	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)O)OC
Drugpedia	wiki
References	1. Sariyar,Planta Med.,58,(1992),368 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 32 of 69

ID	2460
Name	Isothebaine
Pubchem ID	11281
KEGG ID	C09550
Source	Papaver macrantha
Type	Natural
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	311.37
Exact mass	311.152144
Molecular formula	C₁₉H₂₁NO₃
XlogP	2.6
Topological Polar Surface Area	41.9
H-Bond Donor	1
H-Bond Acceptor	4
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=CC=C4)OC)O)OC
Isomeric SMILE	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)O)OC
Drugpedia	wiki
References	1. Novak,Sb.Vys.Zemed.Praze Fak.Agron.Rada A-C,53,(1991),11 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 33 of 69

ID	2461
Name	Isothebaine
Pubchem ID	11281
KEGG ID	C09550
Source	Papaver orientale
Type	Natural
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	311.37
Exact mass	311.152144
Molecular formula	C₁₉H₂₁NO₃
XlogP	2.6
Topological Polar Surface Area	41.9
H-Bond Donor	1
H-Bond Acceptor	4
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=CC=C4)OC)O)OC
Isomeric SMILE	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)O)OC
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 34 of 69

ID	2462
Name	Isothebaine
Pubchem ID	11281
KEGG ID	C09550
Source	Papaver pseudo-orientale
Type	Natural
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	311.37
Exact mass	311.152144
Molecular formula	C₁₉H₂₁NO₃
XlogP	2.6
Topological Polar Surface Area	41.9
H-Bond Donor	1
H-Bond Acceptor	4
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=CC=C4)OC)O)OC
Isomeric SMILE	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)O)OC
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 35 of 69

ID	2697
Name	Morphine
Pubchem ID	16051935
KEGG ID	N/A
Source	Papaver somniferum
Type	Natural
Function	Analgesic
Drug Like Properties	No
Molecular Weight	668.75
Exact mass	668.240366
Molecular formula	C₃₄H₄₀N₂O₁₀S
XlogP	N/A
Topological Polar Surface Area	181
H-Bond Donor	6
H-Bond Acceptor	12
Rotational Bond Count	0
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O.CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O.OS(=O)(=O)O
Isomeric SMILE	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O.CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O.OS(=O)(=O)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 36 of 69

ID	2701
Name	Morphine
Pubchem ID	408117
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	No
Molecular Weight	365.51
Exact mass	365.246713
Molecular formula	C₂₃H₃₁N₃O
XlogP	5.4
Topological Polar Surface Area	37.4
H-Bond Donor	1
H-Bond Acceptor	4
Rotational Bond Count	9
IUPAC Name	N,N-diethyl-N'-(2-methoxyacridin-9-yl)pentane-1,4-diamine
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=CC=CC=C31)OC
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 37 of 69

ID	2704
Name	Morphine
Pubchem ID	5462237
KEGG ID	C01516
Source	Papaver setigerum
Type	Natural
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	285.34
Exact mass	285.136493
Molecular formula	C₁₇H₁₉NO₃
XlogP	0.8
Topological Polar Surface Area	52.9
H-Bond Donor	2
H-Bond Acceptor	4
Rotational Bond Count	0
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O
Isomeric SMILE	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3C(C=C4)O
Drugpedia	wiki
References	1. Slavikova,Collect.Czech.Chem.Commun.,61,(1996),1047 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 38 of 69

ID	2705
Name	Morphine
Pubchem ID	5462237
KEGG ID	C01516
Source	Papaver somniferum
Type	Natural
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	285.34
Exact mass	285.136493
Molecular formula	C₁₇H₁₉NO₃
XlogP	0.8
Topological Polar Surface Area	52.9
H-Bond Donor	2
H-Bond Acceptor	4
Rotational Bond Count	0
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O
Isomeric SMILE	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3C(C=C4)O
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 39 of 69

ID	2706
Name	Morphine
Pubchem ID	5464110
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	No
Molecular Weight	321.80
Exact mass	321.113171
Molecular formula	C₁₇H₂₀ClNO₃
XlogP	N/A
Topological Polar Surface Area	52.9
H-Bond Donor	3
H-Bond Acceptor	4
Rotational Bond Count	0
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O.Cl
Isomeric SMILE	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O.Cl
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 40 of 69

ID	2707
Name	Morphine
Pubchem ID	5702291
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	No
Molecular Weight	383.42
Exact mass	383.103873
Molecular formula	C₁₇H₂₁NO₇S
XlogP	N/A
Topological Polar Surface Area	128
H-Bond Donor	4
H-Bond Acceptor	8
Rotational Bond Count	0
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O.OS(=O)(=O)O
Isomeric SMILE	CN1CC[C@]23[C@@H]4[C@@H](C=CC2[C@H]1CC5=C3C(=C(C=C5)O)O4)O.OS(=O)(=O)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 41 of 69

ID	2708
Name	Morphine
Pubchem ID	6436139
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	No
Molecular Weight	473.49
Exact mass	473.156696
Molecular formula	C₁₇H₃₁NO₁₂S
XlogP	N/A
Topological Polar Surface Area	133
H-Bond Donor	9
H-Bond Acceptor	13
Rotational Bond Count	0
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O.O.O.O.O.O.OS(=O)(=O)O
Isomeric SMILE	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O.O.O.O.O.O.OS(=O)(=O)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 42 of 69

ID	2711
Name	Morphine-7,8-oxide
Pubchem ID	187753
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	301.34
Exact mass	301.131408
Molecular formula	C₁₇H₁₉NO₄
XlogP	0.9
Topological Polar Surface Area	65.5
H-Bond Donor	2
H-Bond Acceptor	5
Rotational Bond Count	0
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C6C4O6)O
Isomeric SMILE	CN1CC[C@]23[C@@H]4[C@@H]1CC5=C2C(=C(C=C5)O)O[C@@H]3[C@H]([C@@H]6[C@H]4O6)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 43 of 69

ID	2717
Name	Morphine,diacetyl-,hydrochloride
Pubchem ID	519045
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	No
Molecular Weight	405.87
Exact mass	405.134301
Molecular formula	C₂₁H₂₄ClNO₅
XlogP	N/A
Topological Polar Surface Area	65.1
H-Bond Donor	1
H-Bond Acceptor	6
Rotational Bond Count	4
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC(=O)C)CCN3C.Cl
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 44 of 69

ID	2733
Name	Nalbuphine
Pubchem ID	5360733
KEGG ID	D00843
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	No
Molecular Weight	393.90
Exact mass	393.170686
Molecular formula	C₂₁H₂₈ClNO₄
XlogP	N/A
Topological Polar Surface Area	73.2
H-Bond Donor	4
H-Bond Acceptor	5
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C1CC(C1)CN2CCC34C5C(CCC3(C2CC6=C4C(=C(C=C6)O)O5)O)O.Cl
Isomeric SMILE	C1CC(C1)CN2CC[C@]34[C@@H]5[C@H](CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O)O.Cl
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 45 of 69

ID	2805
Name	Norreticuline
Pubchem ID	443766
KEGG ID	C12329
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	315.36
Exact mass	315.147058
Molecular formula	C₁₈H₂₁NO₄
XlogP	2.5
Topological Polar Surface Area	71
H-Bond Donor	3
H-Bond Acceptor	5
Rotational Bond Count	4
IUPAC Name	1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2)OC)O)O
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 46 of 69

ID	2864
Name	Opium
Pubchem ID	24840907
KEGG ID	N/A
Source	Papaver somniferum
Type	Natural
Function	Analgesic
Drug Like Properties	No
Molecular Weight	960.55
Exact mass	959.412373
Molecular formula	C₅₅H₆₂ClN₃O₁₀
XlogP	N/A
Topological Polar Surface Area	145
H-Bond Donor	4
H-Bond Acceptor	13
Rotational Bond Count	7
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O.CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC.Cl
Isomeric SMILE	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)OC3[C@H](C=C4)O.CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)OC3[C@H](C=C4)O.COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC.Cl
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 47 of 69

ID	2865
Name	Opium
Pubchem ID	24840907
KEGG ID	N/A
Source	Papaver album
Type	Natural
Function	Analgesic
Drug Like Properties	No
Molecular Weight	960.55
Exact mass	959.412373
Molecular formula	C₅₅H₆₂ClN₃O₁₀
XlogP	N/A
Topological Polar Surface Area	145
H-Bond Donor	4
H-Bond Acceptor	13
Rotational Bond Count	7
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O.CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC.Cl
Isomeric SMILE	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)OC3[C@H](C=C4)O.CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)OC3[C@H](C=C4)O.COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC.Cl
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 48 of 69

ID	2878
Name	Oxycodone
Pubchem ID	5284603
KEGG ID	D05312
Source	Derivative of Codeine
Type	Unknown
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	315.36
Exact mass	315.147058
Molecular formula	C₁₈H₂₁NO₄
XlogP	1.2
Topological Polar Surface Area	59
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O
Isomeric SMILE	CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 49 of 69

ID	2879
Name	Oxycodone
Pubchem ID	5464086
KEGG ID	N/A
Source	Derivative of Codeine
Type	Unknown
Function	Analgesic
Drug Like Properties	No
Molecular Weight	351.82
Exact mass	351.123736
Molecular formula	C₁₈H₂₂ClNO₄
XlogP	N/A
Topological Polar Surface Area	59
H-Bond Donor	2
H-Bond Acceptor	5
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O.Cl
Isomeric SMILE	CN1CC[C@]23C4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O.Cl
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 50 of 69

ID	2882
Name	Oxycodone terephthalate
Pubchem ID	23724882
KEGG ID	D03783
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	No
Molecular Weight	796.86
Exact mass	796.320725
Molecular formula	C₄₄H₄₈N₂O₁₂
XlogP	N/A
Topological Polar Surface Area	193
H-Bond Donor	4
H-Bond Acceptor	14
Rotational Bond Count	4
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O.CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O.C1=CC(=CC=C1C(=O)O)C(=O)O
Isomeric SMILE	CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O.CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O.C1=CC(=CC=C1C(=O)O)C(=O)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 51 of 69

ID	2883
Name	Oxycodone terephthalate
Pubchem ID	65462
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	No
Molecular Weight	481.49
Exact mass	481.173667
Molecular formula	C₂₆H₂₇NO₈
XlogP	N/A
Topological Polar Surface Area	134
H-Bond Donor	3
H-Bond Acceptor	9
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O.C1=CC(=CC=C1C(=O)O)C(=O)O
Isomeric SMILE	CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@@H]1CC5=C3C(=C(C=C5)OC)O4)O.C1=CC(=CC=C1C(=O)O)C(=O)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 52 of 69

ID	2885
Name	Oxymorphone
Pubchem ID	4639
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	301.34
Exact mass	301.131408
Molecular formula	C₁₇H₁₉NO₄
XlogP	0.8
Topological Polar Surface Area	70
H-Bond Donor	2
H-Bond Acceptor	5
Rotational Bond Count	0
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 53 of 69

ID	2888
Name	Oxymorphone
Pubchem ID	5359390
KEGG ID	D00844
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	No
Molecular Weight	337.80
Exact mass	337.108086
Molecular formula	C₁₇H₂₀ClNO₄
XlogP	N/A
Topological Polar Surface Area	70
H-Bond Donor	3
H-Bond Acceptor	5
Rotational Bond Count	0
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O.Cl
Isomeric SMILE	CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O.Cl
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 54 of 69

ID	2925
Name	Pentazocine
Pubchem ID	66386
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	No
Molecular Weight	375.50
Exact mass	375.240959
Molecular formula	C₂₂H₃₃NO₄
XlogP	N/A
Topological Polar Surface Area	81
H-Bond Donor	3
H-Bond Acceptor	5
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)O.CC(C(=O)O)O
Isomeric SMILE	CC1[C@@H]2CC3=C([C@]1(CCN2CC=C(C)C)C)C=C(C=C3)O.CC(C(=O)O)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 55 of 69

ID	2934
Name	Phenazocine
Pubchem ID	5311353
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	321.46
Exact mass	321.209264
Molecular formula	C₂₂H₂₇NO
XlogP	3.8
Topological Polar Surface Area	23.5
H-Bond Donor	1
H-Bond Acceptor	2
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CC1C2CC3=C(C1(CCN2CCC4=CC=CC=C4)C)C=C(C=C3)O
Isomeric SMILE	CC1[C@H]2CC3=C([C@@]1(CCN2CCC4=CC=CC=C4)C)C=C(C=C3)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 56 of 69

ID	2935
Name	Pholcodine
Pubchem ID	5359422
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	398.50
Exact mass	398.220557
Molecular formula	C₂₃H₃₀N₂O₄
XlogP	0.8
Topological Polar Surface Area	54.4
H-Bond Donor	1
H-Bond Acceptor	6
Rotational Bond Count	4
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C1CC5=C2C(=C(C=C5)OCCN6CCOCC6)OC3C(C=C4)O
Isomeric SMILE	CN1CC[C@]23[C@@H]4[C@H](C=CC2[C@H]1CC5=C3C(=C(C=C5)OCCN6CCOCC6)O4)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 57 of 69

ID	2968
Name	Protopine
Pubchem ID	22543
KEGG ID	N/A
Source	Fumaria indica
Type	Natural
Function	Analgesic
Drug Like Properties	No
Molecular Weight	389.83
Exact mass	389.103
Molecular formula	C₂₀H₂₀ClNO₅
XlogP	N/A
Topological Polar Surface Area	57.2
H-Bond Donor	1
H-Bond Acceptor	6
Rotational Bond Count	0
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3.Cl
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 58 of 69

ID	3462
Name	Xylopine
Pubchem ID	160503
KEGG ID	C09670
Source	Annona cherimola
Type	Natural
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	295.33
Exact mass	295.120843
Molecular formula	C₁₈H₁₇NO₃
XlogP	2.8
Topological Polar Surface Area	39.7
H-Bond Donor	1
H-Bond Acceptor	4
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=CC2=C(C=C1)C3=C4C(C2)NCCC4=CC5=C3OCO5
Isomeric SMILE	COC1=CC2=C(C=C1)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5
Drugpedia	wiki
References	1. Chen,J.Chin.Chem.Soc.(Taipei),48,(2001),1203 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 59 of 69

ID	3463
Name	Xylopine
Pubchem ID	160503
KEGG ID	C09670
Source	Annona cherimolia
Type	Natural
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	295.33
Exact mass	295.120843
Molecular formula	C₁₈H₁₇NO₃
XlogP	2.8
Topological Polar Surface Area	39.7
H-Bond Donor	1
H-Bond Acceptor	4
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=CC2=C(C=C1)C3=C4C(C2)NCCC4=CC5=C3OCO5
Isomeric SMILE	COC1=CC2=C(C=C1)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5
Drugpedia	wiki
References	1. Simeon,Plant Med.Phytother.,23,(1989),159 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 60 of 69

ID	3464
Name	Xylopine
Pubchem ID	160503
KEGG ID	C09670
Source	Annona reticulata
Type	Natural
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	295.33
Exact mass	295.120843
Molecular formula	C₁₈H₁₇NO₃
XlogP	2.8
Topological Polar Surface Area	39.7
H-Bond Donor	1
H-Bond Acceptor	4
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=CC2=C(C=C1)C3=C4C(C2)NCCC4=CC5=C3OCO5
Isomeric SMILE	COC1=CC2=C(C=C1)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5
Drugpedia	wiki
References	1. Chang,Chim.Pharm.J.(Taipei),47,(1995),483 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 61 of 69

ID	3465
Name	Xylopine
Pubchem ID	160503
KEGG ID	C09670
Source	Desmos longifolia
Type	Natural
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	295.33
Exact mass	295.120843
Molecular formula	C₁₈H₁₇NO₃
XlogP	2.8
Topological Polar Surface Area	39.7
H-Bond Donor	1
H-Bond Acceptor	4
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=CC2=C(C=C1)C3=C4C(C2)NCCC4=CC5=C3OCO5
Isomeric SMILE	COC1=CC2=C(C=C1)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5
Drugpedia	wiki
References	1. Hossain,Fitoterapia,16,(1995),463 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 62 of 69

ID	3466
Name	Xylopine
Pubchem ID	160503
KEGG ID	C09670
Source	Fissistigma glaucescens
Type	Natural
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	295.33
Exact mass	295.120843
Molecular formula	C₁₈H₁₇NO₃
XlogP	2.8
Topological Polar Surface Area	39.7
H-Bond Donor	1
H-Bond Acceptor	4
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=CC2=C(C=C1)C3=C4C(C2)NCCC4=CC5=C3OCO5
Isomeric SMILE	COC1=CC2=C(C=C1)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5
Drugpedia	wiki
References	1. Chang,J.Chin.Chem.Soc.(Taipei),47,(2000),1251 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 63 of 69

ID	3467
Name	Xylopine
Pubchem ID	160503
KEGG ID	C09670
Source	Talauma gitigensis
Type	Natural
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	295.33
Exact mass	295.120843
Molecular formula	C₁₈H₁₇NO₃
XlogP	2.8
Topological Polar Surface Area	39.7
H-Bond Donor	1
H-Bond Acceptor	4
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=CC2=C(C=C1)C3=C4C(C2)NCCC4=CC5=C3OCO5
Isomeric SMILE	COC1=CC2=C(C=C1)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5
Drugpedia	wiki
References	1. Nonato,J.Nat.Prod.,53,(1990),1623 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 64 of 69

ID	3468
Name	Xylopine
Pubchem ID	160503
KEGG ID	C09670
Source	Xylopia discreta
Type	Natural
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	295.33
Exact mass	295.120843
Molecular formula	C₁₈H₁₇NO₃
XlogP	2.8
Topological Polar Surface Area	39.7
H-Bond Donor	1
H-Bond Acceptor	4
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=CC2=C(C=C1)C3=C4C(C2)NCCC4=CC5=C3OCO5
Isomeric SMILE	COC1=CC2=C(C=C1)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 65 of 69

ID	3469
Name	Xylopine
Pubchem ID	160503
KEGG ID	C09670
Source	Xylopia papuana
Type	Natural
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	295.33
Exact mass	295.120843
Molecular formula	C₁₈H₁₇NO₃
XlogP	2.8
Topological Polar Surface Area	39.7
H-Bond Donor	1
H-Bond Acceptor	4
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=CC2=C(C=C1)C3=C4C(C2)NCCC4=CC5=C3OCO5
Isomeric SMILE	COC1=CC2=C(C=C1)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 66 of 69

ID	3470
Name	Xylopine
Pubchem ID	160503
KEGG ID	C09670
Source	Xylopia papus
Type	Natural
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	295.33
Exact mass	295.120843
Molecular formula	C₁₈H₁₇NO₃
XlogP	2.8
Topological Polar Surface Area	39.7
H-Bond Donor	1
H-Bond Acceptor	4
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=CC2=C(C=C1)C3=C4C(C2)NCCC4=CC5=C3OCO5
Isomeric SMILE	COC1=CC2=C(C=C1)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5
Drugpedia	wiki
References	1. Bermejo,Nat.Prod.Lett.,6,(1995),57 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 67 of 69

ID	3471
Name	Xylopine
Pubchem ID	160503
KEGG ID	C09670
Source	Xylopia parviflora
Type	Natural
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	295.33
Exact mass	295.120843
Molecular formula	C₁₈H₁₇NO₃
XlogP	2.8
Topological Polar Surface Area	39.7
H-Bond Donor	1
H-Bond Acceptor	4
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=CC2=C(C=C1)C3=C4C(C2)NCCC4=CC5=C3OCO5
Isomeric SMILE	COC1=CC2=C(C=C1)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5
Drugpedia	wiki
References	1. Nishiyama,Phytochem.,67,(2006),2671 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 68 of 69

ID	3472
Name	Xylopine
Pubchem ID	160503
KEGG ID	C09670
Source	Xylopia vieillardi
Type	Natural
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	295.33
Exact mass	295.120843
Molecular formula	C₁₈H₁₇NO₃
XlogP	2.8
Topological Polar Surface Area	39.7
H-Bond Donor	1
H-Bond Acceptor	4
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=CC2=C(C=C1)C3=C4C(C2)NCCC4=CC5=C3OCO5
Isomeric SMILE	COC1=CC2=C(C=C1)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5
Drugpedia	wiki
References	1. Jossang,J.Nat.Prod.,54,(1991),466 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 69 of 69

ID	3473
Name	Xylopine
Pubchem ID	160503
KEGG ID	C09670
Source	Guatteria amplifolia
Type	Natural
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	295.33
Exact mass	295.120843
Molecular formula	C₁₈H₁₇NO₃
XlogP	2.8
Topological Polar Surface Area	39.7
H-Bond Donor	1
H-Bond Acceptor	4
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=CC2=C(C=C1)C3=C4C(C2)NCCC4=CC5=C3OCO5
Isomeric SMILE	COC1=CC2=C(C=C1)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5
Drugpedia	wiki
References	1. Source 2. Function 3. All Records