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 41

ID	1177
Name	Anonaine
Pubchem ID	160597
KEGG ID	C09339
Source	Annona cherimolia
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	265.31
Exact mass	265.110279
Molecular formula	C₁₇H₁₅NO₂
XlogP	2.8
Topological Polar Surface Area	30.5
H-Bond Donor	1
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C1CNC2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5
Isomeric SMILE	C1CN[C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 2 of 41

ID	1178
Name	Anonaine
Pubchem ID	160597
KEGG ID	C09339
Source	Annona reticulata
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	265.31
Exact mass	265.110279
Molecular formula	C₁₇H₁₅NO₂
XlogP	2.8
Topological Polar Surface Area	30.5
H-Bond Donor	1
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C1CNC2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5
Isomeric SMILE	C1CN[C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 3 of 41

ID	1179
Name	Anonaine
Pubchem ID	160597
KEGG ID	C09339
Source	Annona senegalensis
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	265.31
Exact mass	265.110279
Molecular formula	C₁₇H₁₅NO₂
XlogP	2.8
Topological Polar Surface Area	30.5
H-Bond Donor	1
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C1CNC2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5
Isomeric SMILE	C1CN[C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5
Drugpedia	wiki
References	1. You,J.Nat.Prod.,58,(1995),598 2. Philipov,Fitoterapia,66,(1995),275 3. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 4. Source 5. Function 6. All Records

Record No. 4 of 41

ID	1180
Name	Anonaine
Pubchem ID	160597
KEGG ID	C09339
Source	Nelumbo nucifera
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	265.31
Exact mass	265.110279
Molecular formula	C₁₇H₁₅NO₂
XlogP	2.8
Topological Polar Surface Area	30.5
H-Bond Donor	1
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C1CNC2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5
Isomeric SMILE	C1CN[C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 5 of 41

ID	1181
Name	Anonaine
Pubchem ID	160597
KEGG ID	C09339
Source	Rollinia mucosa
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	265.31
Exact mass	265.110279
Molecular formula	C₁₇H₁₅NO₂
XlogP	2.8
Topological Polar Surface Area	30.5
H-Bond Donor	1
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C1CNC2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5
Isomeric SMILE	C1CN[C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5
Drugpedia	wiki
References	1. Chen,J.Nat.Prod.,59,(1996),904 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 6 of 41

ID	1182
Name	Anonaine
Pubchem ID	160597
KEGG ID	C09339
Source	Stephania cepharantha
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	265.31
Exact mass	265.110279
Molecular formula	C₁₇H₁₅NO₂
XlogP	2.8
Topological Polar Surface Area	30.5
H-Bond Donor	1
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C1CNC2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5
Isomeric SMILE	C1CN[C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5
Drugpedia	wiki
References	1. Kashiwaba,Chem.Pharm.Bull.,45,(1997),470 2. Kashiwaba,Chem.Pharm.Bull.,43,(1997),545 3. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 4. Source 5. Function 6. All Records

Record No. 7 of 41

ID	1183
Name	Anonaine
Pubchem ID	160597
KEGG ID	C09339
Source	Xylopia papus
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	265.31
Exact mass	265.110279
Molecular formula	C₁₇H₁₅NO₂
XlogP	2.8
Topological Polar Surface Area	30.5
H-Bond Donor	1
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C1CNC2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5
Isomeric SMILE	C1CN[C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5
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. 8 of 41

ID	1184
Name	Anonaine
Pubchem ID	160597
KEGG ID	C09339
Source	Xylopia parviflora
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	265.31
Exact mass	265.110279
Molecular formula	C₁₇H₁₅NO₂
XlogP	2.8
Topological Polar Surface Area	30.5
H-Bond Donor	1
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C1CNC2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5
Isomeric SMILE	C1CN[C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5
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. 9 of 41

ID	1659
Name	Caffeine
Pubchem ID	2519
KEGG ID	D00528
Source	Camellia kissi
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	194.19
Exact mass	194.080376
Molecular formula	C₈H₁₀N₄O₂
XlogP	-0.1
Topological Polar Surface Area	58.4
H-Bond Donor	0
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	1,3,7-trimethylpurine-2,6-dione
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 10 of 41

ID	1660
Name	Caffeine
Pubchem ID	2519
KEGG ID	D00528
Source	Camellia sinensis
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	194.19
Exact mass	194.080376
Molecular formula	C₈H₁₀N₄O₂
XlogP	-0.1
Topological Polar Surface Area	58.4
H-Bond Donor	0
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	1,3,7-trimethylpurine-2,6-dione
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 11 of 41

ID	1661
Name	Caffeine
Pubchem ID	2519
KEGG ID	D00528
Source	Camellia taliensis
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	194.19
Exact mass	194.080376
Molecular formula	C₈H₁₀N₄O₂
XlogP	-0.1
Topological Polar Surface Area	58.4
H-Bond Donor	0
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	1,3,7-trimethylpurine-2,6-dione
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 12 of 41

ID	1662
Name	Caffeine
Pubchem ID	2519
KEGG ID	D00528
Source	Citrus maxima
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	194.19
Exact mass	194.080376
Molecular formula	C₈H₁₀N₄O₂
XlogP	-0.1
Topological Polar Surface Area	58.4
H-Bond Donor	0
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	1,3,7-trimethylpurine-2,6-dione
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 13 of 41

ID	1663
Name	Caffeine
Pubchem ID	2519
KEGG ID	D00528
Source	Coffea arabica
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	194.19
Exact mass	194.080376
Molecular formula	C₈H₁₀N₄O₂
XlogP	-0.1
Topological Polar Surface Area	58.4
H-Bond Donor	0
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	1,3,7-trimethylpurine-2,6-dione
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 14 of 41

ID	1664
Name	Caffeine
Pubchem ID	2519
KEGG ID	D00528
Source	Coffea canephora
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	194.19
Exact mass	194.080376
Molecular formula	C₈H₁₀N₄O₂
XlogP	-0.1
Topological Polar Surface Area	58.4
H-Bond Donor	0
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	1,3,7-trimethylpurine-2,6-dione
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 15 of 41

ID	1665
Name	Caffeine
Pubchem ID	2519
KEGG ID	D00528
Source	Coffea dewevrei
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	194.19
Exact mass	194.080376
Molecular formula	C₈H₁₀N₄O₂
XlogP	-0.1
Topological Polar Surface Area	58.4
H-Bond Donor	0
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	1,3,7-trimethylpurine-2,6-dione
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 16 of 41

ID	1666
Name	Caffeine
Pubchem ID	2519
KEGG ID	D00528
Source	Coffea eugenioides
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	194.19
Exact mass	194.080376
Molecular formula	C₈H₁₀N₄O₂
XlogP	-0.1
Topological Polar Surface Area	58.4
H-Bond Donor	0
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	1,3,7-trimethylpurine-2,6-dione
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 17 of 41

ID	1667
Name	Caffeine
Pubchem ID	2519
KEGG ID	D00528
Source	Coffea kianjavatensis
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	194.19
Exact mass	194.080376
Molecular formula	C₈H₁₀N₄O₂
XlogP	-0.1
Topological Polar Surface Area	58.4
H-Bond Donor	0
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	1,3,7-trimethylpurine-2,6-dione
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 18 of 41

ID	1668
Name	Caffeine
Pubchem ID	2519
KEGG ID	D00528
Source	Coffea liberica
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	194.19
Exact mass	194.080376
Molecular formula	C₈H₁₀N₄O₂
XlogP	-0.1
Topological Polar Surface Area	58.4
H-Bond Donor	0
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	1,3,7-trimethylpurine-2,6-dione
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 19 of 41

ID	1669
Name	Caffeine
Pubchem ID	2519
KEGG ID	D00528
Source	Coffea racemosa
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	194.19
Exact mass	194.080376
Molecular formula	C₈H₁₀N₄O₂
XlogP	-0.1
Topological Polar Surface Area	58.4
H-Bond Donor	0
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	1,3,7-trimethylpurine-2,6-dione
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 20 of 41

ID	1670
Name	Caffeine
Pubchem ID	2519
KEGG ID	D00528
Source	Coffea salvatrix
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	194.19
Exact mass	194.080376
Molecular formula	C₈H₁₀N₄O₂
XlogP	-0.1
Topological Polar Surface Area	58.4
H-Bond Donor	0
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	1,3,7-trimethylpurine-2,6-dione
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 21 of 41

ID	1671
Name	Caffeine
Pubchem ID	2519
KEGG ID	D00528
Source	Cola acuminata
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	194.19
Exact mass	194.080376
Molecular formula	C₈H₁₀N₄O₂
XlogP	-0.1
Topological Polar Surface Area	58.4
H-Bond Donor	0
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	1,3,7-trimethylpurine-2,6-dione
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 22 of 41

ID	1672
Name	Caffeine
Pubchem ID	2519
KEGG ID	D00528
Source	Ilex paraguayensis
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	194.19
Exact mass	194.080376
Molecular formula	C₈H₁₀N₄O₂
XlogP	-0.1
Topological Polar Surface Area	58.4
H-Bond Donor	0
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	1,3,7-trimethylpurine-2,6-dione
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 23 of 41

ID	1673
Name	Caffeine
Pubchem ID	2519
KEGG ID	D00528
Source	Paullinia cupana
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	194.19
Exact mass	194.080376
Molecular formula	C₈H₁₀N₄O₂
XlogP	-0.1
Topological Polar Surface Area	58.4
H-Bond Donor	0
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	1,3,7-trimethylpurine-2,6-dione
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 24 of 41

ID	1674
Name	Caffeine
Pubchem ID	2519
KEGG ID	D00528
Source	Scurrula atropurpurea
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	194.19
Exact mass	194.080376
Molecular formula	C₈H₁₀N₄O₂
XlogP	-0.1
Topological Polar Surface Area	58.4
H-Bond Donor	0
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	1,3,7-trimethylpurine-2,6-dione
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 25 of 41

ID	1675
Name	Caffeine
Pubchem ID	2519
KEGG ID	D00528
Source	Spodoptera litura
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	194.19
Exact mass	194.080376
Molecular formula	C₈H₁₀N₄O₂
XlogP	-0.1
Topological Polar Surface Area	58.4
H-Bond Donor	0
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	1,3,7-trimethylpurine-2,6-dione
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 26 of 41

ID	1676
Name	Caffeine
Pubchem ID	2519
KEGG ID	D00528
Source	Theobroma cacao
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	194.19
Exact mass	194.080376
Molecular formula	C₈H₁₀N₄O₂
XlogP	-0.1
Topological Polar Surface Area	58.4
H-Bond Donor	0
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	1,3,7-trimethylpurine-2,6-dione
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 27 of 41

ID	2148
Name	Ethaverine
Pubchem ID	13796
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Smooth muscle relaxant
Drug Like Properties	No
Molecular Weight	431.95
Exact mass	431.186336
Molecular formula	C₂₄H₃₀ClNO₄
XlogP	N/A
Topological Polar Surface Area	51.1
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	10
IUPAC Name	1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinolin-2-ium chloride
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CCOC1=C(C=C(C=C1)CC2=[NH+]C=CC3=CC(=C(C=C32)OCC)OCC)OCC.[Cl-]
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 28 of 41

ID	2402
Name	Isocorypalmine
Pubchem ID	440229
KEGG ID	C04118
Source	Corydalis cava
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	341.40
Exact mass	341.162708
Molecular formula	C₂₀H₂₃NO₄
XlogP	2.9
Topological Polar Surface Area	51.2
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	3
IUPAC Name	(13aS)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC
Isomeric SMILE	COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC
Drugpedia	wiki
References	1. Ribar,Bull.Acad.Serbe Sci.Arts.Cl.Sci.Math.Nat.Sci.Nat.,40,(2003),95 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 29 of 41

ID	2403
Name	Isocorypalmine
Pubchem ID	440229
KEGG ID	C04118
Source	Corydalis esquirolii
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	341.40
Exact mass	341.162708
Molecular formula	C₂₀H₂₃NO₄
XlogP	2.9
Topological Polar Surface Area	51.2
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	3
IUPAC Name	(13aS)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC
Isomeric SMILE	COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC
Drugpedia	wiki
References	1. Li,Zhongcayao,22,(1991),486 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 30 of 41

ID	2404
Name	Isocorypalmine
Pubchem ID	440229
KEGG ID	C04118
Source	Corydalis omeiensis
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	341.40
Exact mass	341.162708
Molecular formula	C₂₀H₂₃NO₄
XlogP	2.9
Topological Polar Surface Area	51.2
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	3
IUPAC Name	(13aS)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC
Isomeric SMILE	COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC
Drugpedia	wiki
References	1. Xia,Zhongguo Yaoxue Zazhi,25,(1990),716 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 31 of 41

ID	2405
Name	Isocorypalmine
Pubchem ID	440229
KEGG ID	C04118
Source	Corydalis ophiocarpa
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	341.40
Exact mass	341.162708
Molecular formula	C₂₀H₂₃NO₄
XlogP	2.9
Topological Polar Surface Area	51.2
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	3
IUPAC Name	(13aS)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC
Isomeric SMILE	COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 32 of 41

ID	2406
Name	Isocorypalmine
Pubchem ID	440229
KEGG ID	C04118
Source	Corydalis yanhusuo
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	341.40
Exact mass	341.162708
Molecular formula	C₂₀H₂₃NO₄
XlogP	2.9
Topological Polar Surface Area	51.2
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	3
IUPAC Name	(13aS)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC
Isomeric SMILE	COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC
Drugpedia	wiki
References	1. Xu,Zhongguo Yaoke Daxue Xuebao,33,(2002),483 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 33 of 41

ID	2407
Name	Isocorypalmine
Pubchem ID	440229
KEGG ID	C04118
Source	Enantia chlorantha
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	341.40
Exact mass	341.162708
Molecular formula	C₂₀H₂₃NO₄
XlogP	2.9
Topological Polar Surface Area	51.2
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	3
IUPAC Name	(13aS)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC
Isomeric SMILE	COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC
Drugpedia	wiki
References	1. Samir,Bull.Fac.Sci.Assiut.Univ.,18,(1989),21 2. Jalander,Collect.Czech.Chem.Commun.,55,(1990),2095 3. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 4. Source 5. Function 6. All Records

Record No. 34 of 41

ID	2408
Name	Isocorypalmine
Pubchem ID	440229
KEGG ID	C04118
Source	Hydrastis canadensis
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	341.40
Exact mass	341.162708
Molecular formula	C₂₀H₂₃NO₄
XlogP	2.9
Topological Polar Surface Area	51.2
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	3
IUPAC Name	(13aS)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC
Isomeric SMILE	COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 35 of 41

ID	2409
Name	Isocorypalmine
Pubchem ID	440229
KEGG ID	C04118
Source	Papaver triniifolium
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	341.40
Exact mass	341.162708
Molecular formula	C₂₀H₂₃NO₄
XlogP	2.9
Topological Polar Surface Area	51.2
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	3
IUPAC Name	(13aS)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC
Isomeric SMILE	COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC
Drugpedia	wiki
References	1. Sari,Pharmazie,55,(2000),471 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 36 of 41

ID	2410
Name	Isocorypalmine
Pubchem ID	440229
KEGG ID	C04118
Source	Stephania mashanica
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	341.40
Exact mass	341.162708
Molecular formula	C₂₀H₂₃NO₄
XlogP	2.9
Topological Polar Surface Area	51.2
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	3
IUPAC Name	(13aS)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC
Isomeric SMILE	COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 37 of 41

ID	2411
Name	Isocorypalmine
Pubchem ID	440229
KEGG ID	C04118
Source	Zanthoxylum taediosum
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	341.40
Exact mass	341.162708
Molecular formula	C₂₀H₂₃NO₄
XlogP	2.9
Topological Polar Surface Area	51.2
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	3
IUPAC Name	(13aS)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC
Isomeric SMILE	COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC
Drugpedia	wiki
References	1. Laguna,CENIC.Cienc.Quim.,30,(1999),92 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 38 of 41

ID	2807
Name	Norstephalagine
Pubchem ID	133381
KEGG ID	N/A
Source	Artabotrys maingayi
Type	Natural
Function	Smooth muscle relaxant
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=C2CCNC3C2=C(C4=CC=CC=C4C3)C5=C1OCO5
Isomeric SMILE	COC1=C2CCN[C@H]3C2=C(C4=CC=CC=C4C3)C5=C1OCO5
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 39 of 41

ID	2898
Name	Papaverine
Pubchem ID	4680
KEGG ID	C06533
Source	Papaver somniferum
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	339.39
Exact mass	339.147058
Molecular formula	C₂₀H₂₁NO₄
XlogP	3.9
Topological Polar Surface Area	49.8
H-Bond Donor	0
H-Bond Acceptor	5
Rotational Bond Count	6
IUPAC Name	1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)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. 40 of 41

ID	2899
Name	Papaverine
Pubchem ID	4680
KEGG ID	C06533
Source	Rauvolfia serpentina
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	Yes
Molecular Weight	339.39
Exact mass	339.147058
Molecular formula	C₂₀H₂₁NO₄
XlogP	3.9
Topological Polar Surface Area	49.8
H-Bond Donor	0
H-Bond Acceptor	5
Rotational Bond Count	6
IUPAC Name	1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)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. 41 of 41

ID	2904
Name	Papaverine
Pubchem ID	6084
KEGG ID	D02218
Source	Papaver somniferum
Type	Natural
Function	Smooth muscle relaxant
Drug Like Properties	No
Molecular Weight	375.85
Exact mass	375.123736
Molecular formula	C₂₀H₂₂ClNO₄
XlogP	N/A
Topological Polar Surface Area	49.8
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	6
IUPAC Name	1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline hydrochloride
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC.Cl
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records