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 57

ID	1044
Name	3-demethylthiocolchicine
Pubchem ID	84076
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	401.48
Exact mass	401.129694
Molecular formula	C₂₁H₂₃NO₅S
XlogP	1.4
Topological Polar Surface Area	84.9
H-Bond Donor	2
H-Bond Acceptor	5
Rotational Bond Count	4
IUPAC Name	N-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamide
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O
Isomeric SMILE	CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 2 of 57

ID	1270
Name	Berbamine
Pubchem ID	16217067
KEGG ID	N/A
Source	Berberis amurensis
Type	Natural
Function	Anticancer
Drug Like Properties	No
Molecular Weight	681.65
Exact mass	680.241993
Molecular formula	C₃₇H₄₂Cl₂N₂O₆
XlogP	N/A
Topological Polar Surface Area	72.9
H-Bond Donor	3
H-Bond Acceptor	8
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC.Cl.Cl
Isomeric SMILE	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC.Cl.Cl
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 3 of 57

ID	1288
Name	Berbamine
Pubchem ID	275182
KEGG ID	C09357
Source	Atherosperma moschatum
Type	Natural
Function	Anticancer
Drug Like Properties	No
Molecular Weight	608.72
Exact mass	608.288637
Molecular formula	C₃₇H₄₀N₂O₆
XlogP	6.1
Topological Polar Surface Area	72.9
H-Bond Donor	1
H-Bond Acceptor	8
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Isomeric SMILE	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)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. 4 of 57

ID	1289
Name	Berbamine
Pubchem ID	275182
KEGG ID	C09357
Source	Berberis aemulans
Type	Natural
Function	Anticancer
Drug Like Properties	No
Molecular Weight	608.72
Exact mass	608.288637
Molecular formula	C₃₇H₄₀N₂O₆
XlogP	6.1
Topological Polar Surface Area	72.9
H-Bond Donor	1
H-Bond Acceptor	8
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Isomeric SMILE	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Drugpedia	wiki
References	1. Lu,Yaoxue Xuebao,30,(1995),280 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 5 of 57

ID	1290
Name	Berbamine
Pubchem ID	275182
KEGG ID	C09357
Source	Berberis candidula
Type	Natural
Function	Anticancer
Drug Like Properties	No
Molecular Weight	608.72
Exact mass	608.288637
Molecular formula	C₃₇H₄₀N₂O₆
XlogP	6.1
Topological Polar Surface Area	72.9
H-Bond Donor	1
H-Bond Acceptor	8
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Isomeric SMILE	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Drugpedia	wiki
References	1. Lu,Yaoxue Xuebao,30,(1995),280 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 6 of 57

ID	1291
Name	Berbamine
Pubchem ID	275182
KEGG ID	C09357
Source	Berberis glauca
Type	Natural
Function	Anticancer
Drug Like Properties	No
Molecular Weight	608.72
Exact mass	608.288637
Molecular formula	C₃₇H₄₀N₂O₆
XlogP	6.1
Topological Polar Surface Area	72.9
H-Bond Donor	1
H-Bond Acceptor	8
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Isomeric SMILE	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Drugpedia	wiki
References	1. Moreno-Murillo,Rev.Colomb.Quim,24,(1995),25 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 7 of 57

ID	1292
Name	Berbamine
Pubchem ID	275182
KEGG ID	C09357
Source	Berberis heterobotrys
Type	Natural
Function	Anticancer
Drug Like Properties	No
Molecular Weight	608.72
Exact mass	608.288637
Molecular formula	C₃₇H₄₀N₂O₆
XlogP	6.1
Topological Polar Surface Area	72.9
H-Bond Donor	1
H-Bond Acceptor	8
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Isomeric SMILE	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Drugpedia	wiki
References	1. Karimov,Khim.Prir.Soedin,(1993),869 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 8 of 57

ID	1293
Name	Berbamine
Pubchem ID	275182
KEGG ID	C09357
Source	Berberis oblonga
Type	Natural
Function	Anticancer
Drug Like Properties	No
Molecular Weight	608.72
Exact mass	608.288637
Molecular formula	C₃₇H₄₀N₂O₆
XlogP	6.1
Topological Polar Surface Area	72.9
H-Bond Donor	1
H-Bond Acceptor	8
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Isomeric SMILE	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Drugpedia	wiki
References	1. Khamidov,Chem.Hat.Compd.,39,(2003),407 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 9 of 57

ID	1294
Name	Berbamine
Pubchem ID	275182
KEGG ID	C09357
Source	Berberis poirettii
Type	Natural
Function	Anticancer
Drug Like Properties	No
Molecular Weight	608.72
Exact mass	608.288637
Molecular formula	C₃₇H₄₀N₂O₆
XlogP	6.1
Topological Polar Surface Area	72.9
H-Bond Donor	1
H-Bond Acceptor	8
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Isomeric SMILE	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Drugpedia	wiki
References	1. Lu,Yaoxue Xuebao,30,(1995),280 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 10 of 57

ID	1295
Name	Berbamine
Pubchem ID	275182
KEGG ID	C09357
Source	Berberis sibirica
Type	Natural
Function	Anticancer
Drug Like Properties	No
Molecular Weight	608.72
Exact mass	608.288637
Molecular formula	C₃₇H₄₀N₂O₆
XlogP	6.1
Topological Polar Surface Area	72.9
H-Bond Donor	1
H-Bond Acceptor	8
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Isomeric SMILE	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Drugpedia	wiki
References	1. Karimov,Khim.Prir.Soedin,(1993),424 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 11 of 57

ID	1296
Name	Berbamine
Pubchem ID	275182
KEGG ID	C09357
Source	Berberis thunbergii
Type	Natural
Function	Anticancer
Drug Like Properties	No
Molecular Weight	608.72
Exact mass	608.288637
Molecular formula	C₃₇H₄₀N₂O₆
XlogP	6.1
Topological Polar Surface Area	72.9
H-Bond Donor	1
H-Bond Acceptor	8
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Isomeric SMILE	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)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. 12 of 57

ID	1297
Name	Berbamine
Pubchem ID	275182
KEGG ID	C09357
Source	Berberis turcomanica
Type	Natural
Function	Anticancer
Drug Like Properties	No
Molecular Weight	608.72
Exact mass	608.288637
Molecular formula	C₃₇H₄₀N₂O₆
XlogP	6.1
Topological Polar Surface Area	72.9
H-Bond Donor	1
H-Bond Acceptor	8
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Isomeric SMILE	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Drugpedia	wiki
References	1. Karimov,Khim.Prir.Soedin,(1993),77 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 13 of 57

ID	1298
Name	Berbamine
Pubchem ID	275182
KEGG ID	C09357
Source	Berberis vulgaris
Type	Natural
Function	Anticancer
Drug Like Properties	No
Molecular Weight	608.72
Exact mass	608.288637
Molecular formula	C₃₇H₄₀N₂O₆
XlogP	6.1
Topological Polar Surface Area	72.9
H-Bond Donor	1
H-Bond Acceptor	8
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Isomeric SMILE	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)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. 14 of 57

ID	1299
Name	Berbamine
Pubchem ID	275182
KEGG ID	C09357
Source	Mahonia aquifolium
Type	Natural
Function	Anticancer
Drug Like Properties	No
Molecular Weight	608.72
Exact mass	608.288637
Molecular formula	C₃₇H₄₀N₂O₆
XlogP	6.1
Topological Polar Surface Area	72.9
H-Bond Donor	1
H-Bond Acceptor	8
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Isomeric SMILE	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)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. 15 of 57

ID	1300
Name	Berbamine
Pubchem ID	275182
KEGG ID	C09357
Source	Menispermum dauricum
Type	Natural
Function	Anticancer
Drug Like Properties	No
Molecular Weight	608.72
Exact mass	608.288637
Molecular formula	C₃₇H₄₀N₂O₆
XlogP	6.1
Topological Polar Surface Area	72.9
H-Bond Donor	1
H-Bond Acceptor	8
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Isomeric SMILE	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Drugpedia	wiki
References	1. Martinez-Luis,Phytochem.,68,(2007),1882 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 16 of 57

ID	1301
Name	Berbamine
Pubchem ID	275182
KEGG ID	C09357
Source	Pycnarrhena manillensis
Type	Natural
Function	Anticancer
Drug Like Properties	No
Molecular Weight	608.72
Exact mass	608.288637
Molecular formula	C₃₇H₄₀N₂O₆
XlogP	6.1
Topological Polar Surface Area	72.9
H-Bond Donor	1
H-Bond Acceptor	8
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Isomeric SMILE	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)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. 17 of 57

ID	1302
Name	Berbamine
Pubchem ID	275182
KEGG ID	C09357
Source	Stephania cepharantha
Type	Natural
Function	Anticancer
Drug Like Properties	No
Molecular Weight	608.72
Exact mass	608.288637
Molecular formula	C₃₇H₄₀N₂O₆
XlogP	6.1
Topological Polar Surface Area	72.9
H-Bond Donor	1
H-Bond Acceptor	8
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Isomeric SMILE	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Drugpedia	wiki
References	1. Kashiwaba,Chem.Pharm.Bull.,45,(1997),470 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 18 of 57

ID	1303
Name	Berbamine
Pubchem ID	275182
KEGG ID	C09357
Source	Stephania sasakii
Type	Natural
Function	Anticancer
Drug Like Properties	No
Molecular Weight	608.72
Exact mass	608.288637
Molecular formula	C₃₇H₄₀N₂O₆
XlogP	6.1
Topological Polar Surface Area	72.9
H-Bond Donor	1
H-Bond Acceptor	8
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Isomeric SMILE	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)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. 19 of 57

ID	1304
Name	Berbamine
Pubchem ID	275182
KEGG ID	C09357
Source	Berberis amurensis
Type	Natural
Function	Anticancer
Drug Like Properties	No
Molecular Weight	608.72
Exact mass	608.288637
Molecular formula	C₃₇H₄₀N₂O₆
XlogP	6.1
Topological Polar Surface Area	72.9
H-Bond Donor	1
H-Bond Acceptor	8
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Isomeric SMILE	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 20 of 57

ID	2021
Name	Dicentrine
Pubchem ID	101300
KEGG ID	N/A
Source	Cassytha filiformis
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	339.39
Exact mass	339.147058
Molecular formula	C₂₀H₂₁NO₄
XlogP	3.2
Topological Polar Surface Area	40.2
H-Bond Donor	0
H-Bond Acceptor	5
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC3=C(C4=C2C1CC5=CC(=C(C=C54)OC)OC)OCO3
Isomeric SMILE	CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC(=C(C=C54)OC)OC)OCO3
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 21 of 57

ID	2081
Name	Emetine
Pubchem ID	10219
KEGG ID	C09421
Source	Uragoga ipecacuanha
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	480.64
Exact mass	480.298808
Molecular formula	C₂₉H₄₀N₂O₄
XlogP	4.7
Topological Polar Surface Area	52.2
H-Bond Donor	1
H-Bond Acceptor	6
Rotational Bond Count	7
IUPAC Name	(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinoline
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
Isomeric SMILE	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 22 of 57

ID	2082
Name	Emetine
Pubchem ID	10219
KEGG ID	C09421
Source	Uragoga acuminata
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	480.64
Exact mass	480.298808
Molecular formula	C₂₉H₄₀N₂O₄
XlogP	4.7
Topological Polar Surface Area	52.2
H-Bond Donor	1
H-Bond Acceptor	6
Rotational Bond Count	7
IUPAC Name	(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinoline
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
Isomeric SMILE	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 23 of 57

ID	2083
Name	Emetine
Pubchem ID	10219
KEGG ID	C09421
Source	Alangium longiflorum
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	480.64
Exact mass	480.298808
Molecular formula	C₂₉H₄₀N₂O₄
XlogP	4.7
Topological Polar Surface Area	52.2
H-Bond Donor	1
H-Bond Acceptor	6
Rotational Bond Count	7
IUPAC Name	(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinoline
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
Isomeric SMILE	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
Drugpedia	wiki
References	1. Sakurai,Phytochem.,67,(2006),894 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 24 of 57

ID	2084
Name	Emetine
Pubchem ID	10219
KEGG ID	C09421
Source	Cephaelis acuminata
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	480.64
Exact mass	480.298808
Molecular formula	C₂₉H₄₀N₂O₄
XlogP	4.7
Topological Polar Surface Area	52.2
H-Bond Donor	1
H-Bond Acceptor	6
Rotational Bond Count	7
IUPAC Name	(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinoline
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
Isomeric SMILE	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 25 of 57

ID	2085
Name	Emetine
Pubchem ID	10219
KEGG ID	C09421
Source	Cephaelis ipecacuanha
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	480.64
Exact mass	480.298808
Molecular formula	C₂₉H₄₀N₂O₄
XlogP	4.7
Topological Polar Surface Area	52.2
H-Bond Donor	1
H-Bond Acceptor	6
Rotational Bond Count	7
IUPAC Name	(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinoline
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
Isomeric SMILE	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 26 of 57

ID	2158
Name	Fagaronine
Pubchem ID	40305
KEGG ID	C09438
Source	Zanthoxylum zanthoxyloides
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	350.39
Exact mass	350.139233
Molecular formula	C₂₁H₂₀NO₄+
XlogP	4.4
Topological Polar Surface Area	51.8
H-Bond Donor	1
H-Bond Acceptor	4
Rotational Bond Count	3
IUPAC Name	3,8,9-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC(=C(C=C4C=C3)O)OC)OC)OC
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 27 of 57

ID	2262
Name	Heliamine
Pubchem ID	15623
KEGG ID	C09460
Source	Carnegiea gigantea
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	193.24
Exact mass	193.110279
Molecular formula	C₁₁H₁₅NO₂
XlogP	1.3
Topological Polar Surface Area	30.5
H-Bond Donor	1
H-Bond Acceptor	3
Rotational Bond Count	2
IUPAC Name	6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C2CNCCC2=C1)OC
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 28 of 57

ID	2263
Name	Heliamine
Pubchem ID	15623
KEGG ID	C09460
Source	Pachycereus pecten-aboriginum
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	193.24
Exact mass	193.110279
Molecular formula	C₁₁H₁₅NO₂
XlogP	1.3
Topological Polar Surface Area	30.5
H-Bond Donor	1
H-Bond Acceptor	3
Rotational Bond Count	2
IUPAC Name	6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C2CNCCC2=C1)OC
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 29 of 57

ID	2264
Name	Heliamine
Pubchem ID	15623
KEGG ID	C09460
Source	Pachycereus pringlei
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	193.24
Exact mass	193.110279
Molecular formula	C₁₁H₁₅NO₂
XlogP	1.3
Topological Polar Surface Area	30.5
H-Bond Donor	1
H-Bond Acceptor	3
Rotational Bond Count	2
IUPAC Name	6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C2CNCCC2=C1)OC
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 30 of 57

ID	2265
Name	Heliamine
Pubchem ID	15623
KEGG ID	C09460
Source	Pachycereus weberi
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	193.24
Exact mass	193.110279
Molecular formula	C₁₁H₁₅NO₂
XlogP	1.3
Topological Polar Surface Area	30.5
H-Bond Donor	1
H-Bond Acceptor	3
Rotational Bond Count	2
IUPAC Name	6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C2CNCCC2=C1)OC
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 31 of 57

ID	2775
Name	Nitidine
Pubchem ID	4501
KEGG ID	C09595
Source	Zanthoxylum americanum
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	348.37
Exact mass	348.123583
Molecular formula	C₂₁H₁₈NO₄+
XlogP	4.6
Topological Polar Surface Area	40.8
H-Bond Donor	0
H-Bond Acceptor	4
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 32 of 57

ID	2776
Name	Nitidine
Pubchem ID	4501
KEGG ID	C09595
Source	Zanthoxylum clava-herculis
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	348.37
Exact mass	348.123583
Molecular formula	C₂₁H₁₈NO₄+
XlogP	4.6
Topological Polar Surface Area	40.8
H-Bond Donor	0
H-Bond Acceptor	4
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 33 of 57

ID	2777
Name	Nitidine
Pubchem ID	4501
KEGG ID	C09595
Source	Zanthoxylum nitidum
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	348.37
Exact mass	348.123583
Molecular formula	C₂₁H₁₈NO₄+
XlogP	4.6
Topological Polar Surface Area	40.8
H-Bond Donor	0
H-Bond Acceptor	4
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Moriyasu,J.Nat.Prod.,60,(1997),299 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 34 of 57

ID	2778
Name	Nitidine
Pubchem ID	4501
KEGG ID	C09595
Source	Zanthoxylum usambarense
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	348.37
Exact mass	348.123583
Molecular formula	C₂₁H₁₈NO₄+
XlogP	4.6
Topological Polar Surface Area	40.8
H-Bond Donor	0
H-Bond Acceptor	4
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 35 of 57

ID	2811
Name	Noscapine hydrochloride
Pubchem ID	9933439
KEGG ID	D02172
Source	N/A
Type	Unknown
Function	Anticancer
Drug Like Properties	No
Molecular Weight	449.88
Exact mass	449.12413
Molecular formula	C₂₂H₂₄ClNO₇
XlogP	N/A
Topological Polar Surface Area	75.7
H-Bond Donor	1
H-Bond Acceptor	8
Rotational Bond Count	4
IUPAC Name	(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one hydrochloride
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3.Cl
Isomeric SMILE	CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3.Cl
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 36 of 57

ID	2854
Name	Oliveroline
Pubchem ID	197018
KEGG ID	N/A
Source	Duguetia odorata
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	295.33
Exact mass	295.120843
Molecular formula	C₁₈H₁₇NO₃
XlogP	2.2
Topological Polar Surface Area	41.9
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	CN1CCC2=CC3=C(C4=C2C1C(C5=CC=CC=C54)O)OCO3
Isomeric SMILE	CN1CCC2=CC3=C(C4=C2[C@H]1[C@@H](C5=CC=CC=C54)O)OCO3
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 37 of 57

ID	2931
Name	Phaeanthrine
Pubchem ID	73053
KEGG ID	C09608
Source	Phaeanthus ebracteolatus
Type	Natural
Function	Anticancer
Drug Like Properties	No
Molecular Weight	632.74
Exact mass	632.288637
Molecular formula	C₃₉H₄₀N₂O₆+₂
XlogP	7.8
Topological Polar Surface Area	63.1
H-Bond Donor	0
H-Bond Acceptor	6
Rotational Bond Count	11
IUPAC Name	1-[[3-[4-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenoxy]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C[N+]1=C(C2=CC(=C(C=C2C=C1)OC)OC)CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5=[N+](C=CC6=CC(=C(C=C65)OC)OC)C)OC
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 38 of 57

ID	2941
Name	Polycarpine
Pubchem ID	5281513
KEGG ID	C09610
Source	Ascidian Polycarpa
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	385.41
Exact mass	385.152537
Molecular formula	C₂₁H₂₃NO₆
XlogP	2.9
Topological Polar Surface Area	77.5
H-Bond Donor	1
H-Bond Acceptor	6
Rotational Bond Count	5
IUPAC Name	(1Z)-1-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydroisoquinoline-2-carbaldehyde
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C(=C(C=C1)C=C2C3=CC(=C(C=C3CCN2C=O)OC)OC)O)OC
Isomeric SMILE	COC1=C(C(=C(C=C1)/C=C2/C3=CC(=C(C=C3CCN2C=O)OC)OC)O)OC
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 39 of 57

ID	2942
Name	Polycarpine
Pubchem ID	5281513
KEGG ID	C09610
Source	Enantia polycarpa
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	385.41
Exact mass	385.152537
Molecular formula	C₂₁H₂₃NO₆
XlogP	2.9
Topological Polar Surface Area	77.5
H-Bond Donor	1
H-Bond Acceptor	6
Rotational Bond Count	5
IUPAC Name	(1Z)-1-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydroisoquinoline-2-carbaldehyde
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C(=C(C=C1)C=C2C3=CC(=C(C=C3CCN2C=O)OC)OC)O)OC
Isomeric SMILE	COC1=C(C(=C(C=C1)/C=C2/C3=CC(=C(C=C3CCN2C=O)OC)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. 40 of 57

ID	3116
Name	Salutaridine
Pubchem ID	5408233
KEGG ID	C05179
Source	Nandina domestica
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	327.37
Exact mass	327.147058
Molecular formula	C₁₉H₂₁NO₄
XlogP	1.9
Topological Polar Surface Area	59
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C=C(C(=O)C=C2C1CC4=C3C(=C(C=C4)OC)O)OC
Isomeric SMILE	CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)OC
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 41 of 57

ID	3117
Name	Salutaridine
Pubchem ID	5408233
KEGG ID	C05179
Source	Antizoma angustifolia
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	327.37
Exact mass	327.147058
Molecular formula	C₁₉H₂₁NO₄
XlogP	1.9
Topological Polar Surface Area	59
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C=C(C(=O)C=C2C1CC4=C3C(=C(C=C4)OC)O)OC
Isomeric SMILE	CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)OC
Drugpedia	wiki
References	1. De Wet,Biochem.Syst.Ecol.,32,(2004),1145 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 42 of 57

ID	3118
Name	Salutaridine
Pubchem ID	5408233
KEGG ID	C05179
Source	Artabotrys uncinatus
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	327.37
Exact mass	327.147058
Molecular formula	C₁₉H₂₁NO₄
XlogP	1.9
Topological Polar Surface Area	59
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C=C(C(=O)C=C2C1CC4=C3C(=C(C=C4)OC)O)OC
Isomeric SMILE	CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)OC
Drugpedia	wiki
References	1. Hsieh,J.Nat.Prod.,64,(2001),1157 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 43 of 57

ID	3119
Name	Salutaridine
Pubchem ID	5408233
KEGG ID	C05179
Source	Croton balsamifera
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	327.37
Exact mass	327.147058
Molecular formula	C₁₉H₂₁NO₄
XlogP	1.9
Topological Polar Surface Area	59
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C=C(C(=O)C=C2C1CC4=C3C(=C(C=C4)OC)O)OC
Isomeric SMILE	CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=C3C(=C(C=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. 44 of 57

ID	3120
Name	Salutaridine
Pubchem ID	5408233
KEGG ID	C05179
Source	Croton hemiargyreus
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	327.37
Exact mass	327.147058
Molecular formula	C₁₉H₂₁NO₄
XlogP	1.9
Topological Polar Surface Area	59
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C=C(C(=O)C=C2C1CC4=C3C(=C(C=C4)OC)O)OC
Isomeric SMILE	CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)OC
Drugpedia	wiki
References	1. Lin,J.Chin.Pharm.Sci.,12,(2003),117 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 45 of 57

ID	3121
Name	Salutaridine
Pubchem ID	5408233
KEGG ID	C05179
Source	Croton salutaris
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	327.37
Exact mass	327.147058
Molecular formula	C₁₉H₂₁NO₄
XlogP	1.9
Topological Polar Surface Area	59
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C=C(C(=O)C=C2C1CC4=C3C(=C(C=C4)OC)O)OC
Isomeric SMILE	CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=C3C(=C(C=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. 46 of 57

ID	3122
Name	Salutaridine
Pubchem ID	5408233
KEGG ID	C05179
Source	Glaucium fimbrilligerum
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	327.37
Exact mass	327.147058
Molecular formula	C₁₉H₂₁NO₄
XlogP	1.9
Topological Polar Surface Area	59
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C=C(C(=O)C=C2C1CC4=C3C(=C(C=C4)OC)O)OC
Isomeric SMILE	CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)OC
Drugpedia	wiki
References	1. Shafiee,J.Sci.Islamic Repub.Iran,8,(1997),42 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 47 of 57

ID	3123
Name	Salutaridine
Pubchem ID	5408233
KEGG ID	C05179
Source	Papaver bracteatum
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	327.37
Exact mass	327.147058
Molecular formula	C₁₉H₂₁NO₄
XlogP	1.9
Topological Polar Surface Area	59
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C=C(C(=O)C=C2C1CC4=C3C(=C(C=C4)OC)O)OC
Isomeric SMILE	CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=C3C(=C(C=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. 48 of 57

ID	3124
Name	Salutaridine
Pubchem ID	5408233
KEGG ID	C05179
Source	Papaver caucasicum
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	327.37
Exact mass	327.147058
Molecular formula	C₁₉H₂₁NO₄
XlogP	1.9
Topological Polar Surface Area	59
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C=C(C(=O)C=C2C1CC4=C3C(=C(C=C4)OC)O)OC
Isomeric SMILE	CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)OC
Drugpedia	wiki
References	1. Shafiee,J.Sci.Islamic Repub.Iran,7,(1996),263 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 49 of 57

ID	3125
Name	Salutaridine
Pubchem ID	5408233
KEGG ID	C05179
Source	Papaver fugax
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	327.37
Exact mass	327.147058
Molecular formula	C₁₉H₂₁NO₄
XlogP	1.9
Topological Polar Surface Area	59
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C=C(C(=O)C=C2C1CC4=C3C(=C(C=C4)OC)O)OC
Isomeric SMILE	CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)OC
Drugpedia	wiki
References	1. Shafiee,J.Sci.Islamic Repub..Iran,8,(1997),166 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 50 of 57

ID	3126
Name	Salutaridine
Pubchem ID	5408233
KEGG ID	C05179
Source	Papaver orientale
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	327.37
Exact mass	327.147058
Molecular formula	C₁₉H₂₁NO₄
XlogP	1.9
Topological Polar Surface Area	59
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C=C(C(=O)C=C2C1CC4=C3C(=C(C=C4)OC)O)OC
Isomeric SMILE	CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=C3C(=C(C=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. 51 of 57

ID	3127
Name	Salutaridine
Pubchem ID	5408233
KEGG ID	C05179
Source	Papaver somniferum
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	327.37
Exact mass	327.147058
Molecular formula	C₁₉H₂₁NO₄
XlogP	1.9
Topological Polar Surface Area	59
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C=C(C(=O)C=C2C1CC4=C3C(=C(C=C4)OC)O)OC
Isomeric SMILE	CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=C3C(=C(C=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. 52 of 57

ID	3128
Name	Salutaridine
Pubchem ID	5408233
KEGG ID	C05179
Source	Sarcocapnos saetabensis
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	327.37
Exact mass	327.147058
Molecular formula	C₁₉H₂₁NO₄
XlogP	1.9
Topological Polar Surface Area	59
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C=C(C(=O)C=C2C1CC4=C3C(=C(C=C4)OC)O)OC
Isomeric SMILE	CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)OC
Drugpedia	wiki
References	1. Blanco,Phytochem.,30,(1991),2071 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 53 of 57

ID	3381
Name	Thalcimine
Pubchem ID	362568
KEGG ID	C09661
Source	Thalictrum rugosum
Type	Natural
Function	Anticancer
Drug Like Properties	No
Molecular Weight	636.73
Exact mass	636.283552
Molecular formula	C₃₈H₄₀N₂O₇
XlogP	5.8
Topological Polar Surface Area	80.2
H-Bond Donor	0
H-Bond Acceptor	9
Rotational Bond Count	5
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=C3C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC3=C(C(=C2OC)OC)OC)OC)C=C5
Isomeric SMILE	CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC3=C(C(=C2OC)OC)OC)OC)C=C5
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 54 of 57

ID	3382
Name	Thalcimine
Pubchem ID	362568
KEGG ID	C09661
Source	Thalictrum simplex
Type	Natural
Function	Anticancer
Drug Like Properties	No
Molecular Weight	636.73
Exact mass	636.283552
Molecular formula	C₃₈H₄₀N₂O₇
XlogP	5.8
Topological Polar Surface Area	80.2
H-Bond Donor	0
H-Bond Acceptor	9
Rotational Bond Count	5
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=C3C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC3=C(C(=C2OC)OC)OC)OC)C=C5
Isomeric SMILE	CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC3=C(C(=C2OC)OC)OC)OC)C=C5
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 55 of 57

ID	3426
Name	Thiocholchicine
Pubchem ID	17648
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	415.50
Exact mass	415.145344
Molecular formula	C₂₂H₂₅NO₅S
XlogP	1.8
Topological Polar Surface Area	73.9
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	5
IUPAC Name	N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamide
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC
Isomeric SMILE	CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 56 of 57

ID	3457
Name	Ukrain
Pubchem ID	160027
KEGG ID	N/A
Source	Chelidonium majus
Type	Unknown
Function	Anticancer
Drug Like Properties	No
Molecular Weight	1303.37
Exact mass	1302.459617
Molecular formula	C₆₆H₇₅N₆O₁₈PS
XlogP	N/A
Topological Polar Surface Area	211
H-Bond Donor	9
H-Bond Acceptor	21
Rotational Bond Count	12
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C[N+]1(CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6)CCNP(=S)(NCC[N+]7(CC8=C(C=CC9=C8OCO9)C1C7C2=CC3=C(C=C2CC1O)OCO3)C)NCC[N+]1(CC2=C(C=CC3=C2OCO3)C2C1C1=CC3=C(C=C1CC2O)OCO3)C.[OH-].[OH-].[OH-]
Isomeric SMILE	C[N+]1(CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6)CCNP(=S)(NCC[N+]7(CC8=C(C=CC9=C8OCO9)[C@@H]1[C@H]7C2=CC3=C(C=C2C[C@@H]1O)OCO3)C)NCC[N+]1(CC2=C(C=CC3=C2OCO3)[C@@H]2[C@H]1C1=CC3=C(C=C1C[C@@H]2O)OCO3)C.[OH-].[OH-].[OH-]
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 57 of 57

ID	3458
Name	Ukrain
Pubchem ID	160028
KEGG ID	N/A
Source	Chelidonium majus
Type	Natural
Function	Anticancer
Drug Like Properties	No
Molecular Weight	1252.35
Exact mass	1251.451398
Molecular formula	C₆₆H₇₂N₆O₁₅PS+₃
XlogP	6.2
Topological Polar Surface Area	208
H-Bond Donor	6
H-Bond Acceptor	18
Rotational Bond Count	12
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C[N+]1(CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6)CCNP(=S)(NCC[N+]7(CC8=C(C=CC9=C8OCO9)C1C7C2=CC3=C(C=C2CC1O)OCO3)C)NCC[N+]1(CC2=C(C=CC3=C2OCO3)C2C1C1=CC3=C(C=C1CC2O)OCO3)C
Isomeric SMILE	C[N+]1(CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6)CCNP(=S)(NCC[N+]7(CC8=C(C=CC9=C8OCO9)[C@@H]1[C@H]7C2=CC3=C(C=C2C[C@@H]1O)OCO3)C)NCC[N+]1(CC2=C(C=CC3=C2OCO3)[C@@H]2[C@H]1C1=CC3=C(C=C1C[C@@H]2O)OCO3)C
Drugpedia	wiki
References	1. Source 2. Function 3. All Records