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 13

ID	1324
Name	Berberal
Pubchem ID	9424
KEGG ID	N/A
Source	Hydrastis canadensis
Type	Natural
Function	Antiparasitic
Drug Like Properties	No
Molecular Weight	768.79
Exact mass	768.198895
Molecular formula	C₄₀H₃₆N₂O₁₂S
XlogP	N/A
Topological Polar Surface Area	162
H-Bond Donor	0
H-Bond Acceptor	12
Rotational Bond Count	4
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.COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.[O-]S(=O)(=O)[O-]
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 2 of 13

ID	1325
Name	Berberal
Pubchem ID	9424
KEGG ID	N/A
Source	Hydrastis canadensis
Type	Natural
Function	Antifungal
Drug Like Properties	No
Molecular Weight	768.79
Exact mass	768.198895
Molecular formula	C₄₀H₃₆N₂O₁₂S
XlogP	N/A
Topological Polar Surface Area	162
H-Bond Donor	0
H-Bond Acceptor	12
Rotational Bond Count	4
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.COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.[O-]S(=O)(=O)[O-]
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 3 of 13

ID	1326
Name	Berberal
Pubchem ID	9424
KEGG ID	N/A
Source	Hydrastis canadensis
Type	Natural
Function	Antidiarrheal
Drug Like Properties	No
Molecular Weight	768.79
Exact mass	768.198895
Molecular formula	C₄₀H₃₆N₂O₁₂S
XlogP	N/A
Topological Polar Surface Area	162
H-Bond Donor	0
H-Bond Acceptor	12
Rotational Bond Count	4
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.COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.[O-]S(=O)(=O)[O-]
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 4 of 13

ID	1327
Name	Berberine
Pubchem ID	2353
KEGG ID	D06817
Source	Hydrastis canadensis
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 13

ID	1379
Name	Berberine
Pubchem ID	2353
KEGG ID	D06817
Source	Hydrastis canadensis
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 13

ID	1431
Name	Berberine
Pubchem ID	2353
KEGG ID	D06817
Source	Hydrastis canadensis
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

Record No. 7 of 13

ID	1483
Name	Berberine
Pubchem ID	23644195
KEGG ID	N/A
Source	Hydrastis canadensis
Type	Natural
Function	Unknown
Drug Like Properties	Yes
Molecular Weight	346.44
Exact mass	346.201833
Molecular formula	C₂₀H₂₈NO₄+
XlogP	0.4
Topological Polar Surface Area	39.9
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(CC1)CC3=[N+](C2)CCC4C3CC5C(C4)OCO5)OC
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 8 of 13

ID	1487
Name	Berberine chloride
Pubchem ID	12456
KEGG ID	C12679
Source	Hydrastis canadensis
Type	Natural
Function	Antiparasitic
Drug Like Properties	No
Molecular Weight	371.81
Exact mass	371.092436
Molecular formula	C₂₀H₁₈ClNO₄
XlogP	N/A
Topological Polar Surface Area	40.8
H-Bond Donor	0
H-Bond Acceptor	5
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.[Cl-]
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 9 of 13

ID	1488
Name	Berberine chloride
Pubchem ID	12456
KEGG ID	C12679
Source	Hydrastis canadensis
Type	Natural
Function	Antifungal
Drug Like Properties	No
Molecular Weight	371.81
Exact mass	371.092436
Molecular formula	C₂₀H₁₈ClNO₄
XlogP	N/A
Topological Polar Surface Area	40.8
H-Bond Donor	0
H-Bond Acceptor	5
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.[Cl-]
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 10 of 13

ID	1489
Name	Berberine chloride
Pubchem ID	12456
KEGG ID	C12679
Source	Hydrastis canadensis
Type	Natural
Function	Antidiarrheal
Drug Like Properties	No
Molecular Weight	371.81
Exact mass	371.092436
Molecular formula	C₂₀H₁₈ClNO₄
XlogP	N/A
Topological Polar Surface Area	40.8
H-Bond Donor	0
H-Bond Acceptor	5
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.[Cl-]
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 11 of 13

ID	2283
Name	Hydrastine
Pubchem ID	442247
KEGG ID	C09462
Source	Hydrastis canadensis
Type	Natural
Function	Haemostatic
Drug Like Properties	Yes
Molecular Weight	383.39
Exact mass	383.136887
Molecular formula	C₂₁H₂₁NO₆
XlogP	2.7
Topological Polar Surface Area	66.5
H-Bond Donor	0
H-Bond Acceptor	7
Rotational Bond Count	3
IUPAC Name	(3R)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC3=C(C=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3
Isomeric SMILE	CN1CCC2=CC3=C(C=C2[C@@H]1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 12 of 13

ID	2286
Name	Hydrastine
Pubchem ID	442247
KEGG ID	C09462
Source	Hydrastis canadensis
Type	Natural
Function	Antiseptic
Drug Like Properties	Yes
Molecular Weight	383.39
Exact mass	383.136887
Molecular formula	C₂₁H₂₁NO₆
XlogP	2.7
Topological Polar Surface Area	66.5
H-Bond Donor	0
H-Bond Acceptor	7
Rotational Bond Count	3
IUPAC Name	(3R)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC3=C(C=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3
Isomeric SMILE	CN1CCC2=CC3=C(C=C2[C@@H]1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 13 of 13

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