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 10

ID	2260
Name	Gyrocarpine
Pubchem ID	175902
KEGG ID	C09458
Source	Gyrocarpus americanus
Type	Natural
Function	Antitrypanosomal
Drug Like Properties	No
Molecular Weight	608.72
Exact mass	608.288637
Molecular formula	C₃₇H₄₀N₂O₆
XlogP	6.3
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(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)O
Isomeric SMILE	CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)O
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 2 of 10

ID	2843
Name	OBABERINE
Pubchem ID	100231
KEGG ID	C09596
Source	Albertisia papuana
Type	Natural
Function	Antitrypanosomal
Drug Like Properties	No
Molecular Weight	622.75
Exact mass	622.304287
Molecular formula	C₃₈H₄₂N₂O₆
XlogP	6.7
Topological Polar Surface Area	61.9
H-Bond Donor	0
H-Bond Acceptor	8
Rotational Bond Count	4
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)OC
Isomeric SMILE	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)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. 3 of 10

ID	2844
Name	OBABERINE
Pubchem ID	100231
KEGG ID	C09596
Source	Berberis heterobotrys
Type	Natural
Function	Antitrypanosomal
Drug Like Properties	No
Molecular Weight	622.75
Exact mass	622.304287
Molecular formula	C₃₈H₄₂N₂O₆
XlogP	6.7
Topological Polar Surface Area	61.9
H-Bond Donor	0
H-Bond Acceptor	8
Rotational Bond Count	4
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)OC
Isomeric SMILE	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)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. 4 of 10

ID	2845
Name	OBABERINE
Pubchem ID	100231
KEGG ID	C09596
Source	Berberis vulgaris
Type	Natural
Function	Antitrypanosomal
Drug Like Properties	No
Molecular Weight	622.75
Exact mass	622.304287
Molecular formula	C₃₈H₄₂N₂O₆
XlogP	6.7
Topological Polar Surface Area	61.9
H-Bond Donor	0
H-Bond Acceptor	8
Rotational Bond Count	4
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)OC
Isomeric SMILE	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)OC
Drugpedia	wiki
References	1. Suau,Phytochem.,49,(1998),2545 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 5 of 10

ID	2846
Name	OBABERINE
Pubchem ID	100231
KEGG ID	C09596
Source	Dehaasia triandra
Type	Natural
Function	Antitrypanosomal
Drug Like Properties	No
Molecular Weight	622.75
Exact mass	622.304287
Molecular formula	C₃₈H₄₂N₂O₆
XlogP	6.7
Topological Polar Surface Area	61.9
H-Bond Donor	0
H-Bond Acceptor	8
Rotational Bond Count	4
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)OC
Isomeric SMILE	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)OC
Drugpedia	wiki
References	1. Lu,Phytochem.,28,(1989),615 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 6 of 10

ID	2847
Name	OBABERINE
Pubchem ID	100231
KEGG ID	C09596
Source	Stephania cepharantha
Type	Natural
Function	Antitrypanosomal
Drug Like Properties	No
Molecular Weight	622.75
Exact mass	622.304287
Molecular formula	C₃₈H₄₂N₂O₆
XlogP	6.7
Topological Polar Surface Area	61.9
H-Bond Donor	0
H-Bond Acceptor	8
Rotational Bond Count	4
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)OC
Isomeric SMILE	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)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. 7 of 10

ID	2848
Name	OBABERINE
Pubchem ID	100231
KEGG ID	C09596
Source	Stephania erecta
Type	Natural
Function	Antitrypanosomal
Drug Like Properties	No
Molecular Weight	622.75
Exact mass	622.304287
Molecular formula	C₃₈H₄₂N₂O₆
XlogP	6.7
Topological Polar Surface Area	61.9
H-Bond Donor	0
H-Bond Acceptor	8
Rotational Bond Count	4
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)OC
Isomeric SMILE	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)OC
Drugpedia	wiki
References	1. Likhitwitayawuid,J.Nat.Prod.,56,(1993),30 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 8 of 10

ID	2849
Name	OBABERINE
Pubchem ID	100231
KEGG ID	C09596
Source	Thalictrum lucidum
Type	Natural
Function	Antitrypanosomal
Drug Like Properties	No
Molecular Weight	622.75
Exact mass	622.304287
Molecular formula	C₃₈H₄₂N₂O₆
XlogP	6.7
Topological Polar Surface Area	61.9
H-Bond Donor	0
H-Bond Acceptor	8
Rotational Bond Count	4
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)OC
Isomeric SMILE	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)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. 9 of 10

ID	2850
Name	OBABERINE
Pubchem ID	100231
KEGG ID	C09596
Source	Thalictrum minus
Type	Natural
Function	Antitrypanosomal
Drug Like Properties	No
Molecular Weight	622.75
Exact mass	622.304287
Molecular formula	C₃₈H₄₂N₂O₆
XlogP	6.7
Topological Polar Surface Area	61.9
H-Bond Donor	0
H-Bond Acceptor	8
Rotational Bond Count	4
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)OC
Isomeric SMILE	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)OC
Drugpedia	wiki
References	1. Kirimer,Planta Med.,57,(1991),587 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 10 of 10

ID	3229
Name	Spinosine
Pubchem ID	177294
KEGG ID	N/A
Source	Annona spinescens
Type	Natural
Function	Antitrypanosomal
Drug Like Properties	Yes
Molecular Weight	327.37
Exact mass	327.147058
Molecular formula	C₁₉H₂₁NO₄
XlogP	2.6
Topological Polar Surface Area	62.2
H-Bond Donor	2
H-Bond Acceptor	5
Rotational Bond Count	2
IUPAC Name	(13aS)-2,3-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10,11-diol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C2C3CC4=CC(=C(C=C4CN3CCC2=C1)O)O)OC
Isomeric SMILE	COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)O)O)OC
Drugpedia	wiki
References	1. Source 2. Function 3. All Records