BIAdb: A Database for Benzylisoquinoline Alkaloids

Record No. 1 of 6

ID	1273
Name	Berbamine
Pubchem ID	275182
KEGG ID	C09357
Source	Berberis candidula
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. 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. 2 of 6

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. 3 of 6

ID	1307
Name	Berbamine
Pubchem ID	275182
KEGG ID	C09357
Source	Berberis candidula
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. 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. 4 of 6

ID	1332
Name	Berberine
Pubchem ID	2353
KEGG ID	D06817
Source	Berberis candidula
Type	Natural
Function	Antiparasitic
Drug Like Properties	Yes
Molecular Weight	336.36
Exact mass	336.123583
Molecular formula	C₂₀H₁₈NO₄+
XlogP	3.6
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	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 5 of 6

ID	1384
Name	Berberine
Pubchem ID	2353
KEGG ID	D06817
Source	Berberis candidula
Type	Natural
Function	Antifungal
Drug Like Properties	Yes
Molecular Weight	336.36
Exact mass	336.123583
Molecular formula	C₂₀H₁₈NO₄+
XlogP	3.6
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	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 6 of 6

ID	1436
Name	Berberine
Pubchem ID	2353
KEGG ID	D06817
Source	Berberis candidula
Type	Natural
Function	Antidiarrheal
Drug Like Properties	Yes
Molecular Weight	336.36
Exact mass	336.123583
Molecular formula	C₂₀H₁₈NO₄+
XlogP	3.6
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	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records