BIAdb: A Database for Benzylisoquinoline Alkaloids

Record No. 1 of 4

ID	1278
Name	Berbamine
Pubchem ID	275182
KEGG ID	C09357
Source	Berberis sibirica
Type	Natural
Function	Antibiotic
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. 2 of 4

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. 3 of 4

ID	1312
Name	Berbamine
Pubchem ID	275182
KEGG ID	C09357
Source	Berberis sibirica
Type	Natural
Function	Vasodilator
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. 4 of 4

ID	2956
Name	Pronuciferine
Pubchem ID	200480
KEGG ID	C09611
Source	Berberis sibirica
Type	Natural
Function	Anaesthetic
Drug Like Properties	Yes
Molecular Weight	311.37
Exact mass	311.152144
Molecular formula	C₁₉H₂₁NO₃
XlogP	2.5
Topological Polar Surface Area	38.8
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	CN1CCC2=CC(=C(C3=C2C1CC34C=CC(=O)C=C4)OC)OC
Isomeric SMILE	CN1CCC2=CC(=C(C3=C2[C@H]1CC34C=CC(=O)C=C4)OC)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