BIAdb: A Database for Benzylisoquinoline Alkaloids

Record No. 1 of 7

ID	1283
Name	Berbamine
Pubchem ID	275182
KEGG ID	C09357
Source	Menispermum dauricum
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. 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. 2 of 7

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. 3 of 7

ID	1317
Name	Berbamine
Pubchem ID	275182
KEGG ID	C09357
Source	Menispermum dauricum
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. 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. 4 of 7

ID	1516
Name	Bianfugecine
Pubchem ID	126021
KEGG ID	N/A
Source	Menispermum dauricum
Type	Natural
Function	P-gp MDR inhibition
Drug Like Properties	Yes
Molecular Weight	291.30
Exact mass	291.089543
Molecular formula	C₁₈H₁₃NO₃
XlogP	3.2
Topological Polar Surface Area	48.4
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=CC2=C(C=C1)C3=NC=CC4=CC(=CC(=C43)C2=O)OC
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 5 of 7

ID	1517
Name	Bianfugedine
Pubchem ID	126022
KEGG ID	N/A
Source	Menispermum dauricum
Type	Natural
Function	Unknown
Drug Like Properties	Yes
Molecular Weight	305.28
Exact mass	305.068808
Molecular formula	C₁₈H₁₁NO₄
XlogP	3.1
Topological Polar Surface Area	57.7
H-Bond Donor	0
H-Bond Acceptor	5
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=CC2=C(C=C1)C3=NC=CC4=CC5=C(C(=C43)C2=O)OCO5
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 6 of 7

ID	1991
Name	Dauricine
Pubchem ID	73400
KEGG ID	C09419
Source	Menispermum dauricum
Type	Natural
Function	Anaesthetic
Drug Like Properties	No
Molecular Weight	624.77
Exact mass	624.319937
Molecular formula	C₃₈H₄₄N₂O₆
XlogP	6.7
Topological Polar Surface Area	72.9
H-Bond Donor	1
H-Bond Acceptor	8
Rotational Bond Count	10
IUPAC Name	4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC
Isomeric SMILE	CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)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. 7 of 7

ID	1993
Name	Dauricine
Pubchem ID	73400
KEGG ID	C09419
Source	Menispermum dauricum
Type	Natural
Function	Neuroprotective effect
Drug Like Properties	No
Molecular Weight	624.77
Exact mass	624.319937
Molecular formula	C₃₈H₄₄N₂O₆
XlogP	6.7
Topological Polar Surface Area	72.9
H-Bond Donor	1
H-Bond Acceptor	8
Rotational Bond Count	10
IUPAC Name	4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC
Isomeric SMILE	CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records