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 11

ID	1968
Name	Cularine
Pubchem ID	94150
KEGG ID	C09411
Source	Berberis valdiviana
Type	Natural
Function	Relaxant
Drug Like Properties	Yes
Molecular Weight	341.40
Exact mass	341.162708
Molecular formula	C₂₀H₂₃NO₄
XlogP	3.3
Topological Polar Surface Area	40.2
H-Bond Donor	0
H-Bond Acceptor	5
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=C3C1CC4=CC(=C(C=C4OC3=C(C=C2)OC)OC)OC
Isomeric SMILE	CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)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. 2 of 11

ID	1969
Name	Cularine
Pubchem ID	94150
KEGG ID	C09411
Source	Ceratocapnos palaestinus
Type	Natural
Function	Relaxant
Drug Like Properties	Yes
Molecular Weight	341.40
Exact mass	341.162708
Molecular formula	C₂₀H₂₃NO₄
XlogP	3.3
Topological Polar Surface Area	40.2
H-Bond Donor	0
H-Bond Acceptor	5
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=C3C1CC4=CC(=C(C=C4OC3=C(C=C2)OC)OC)OC
Isomeric SMILE	CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)OC)OC)OC
Drugpedia	wiki
References	1. Herath,J.Nat.Prod.,53,(1990),1006 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 3 of 11

ID	1970
Name	Cularine
Pubchem ID	94150
KEGG ID	C09411
Source	Corydalis claviculata
Type	Natural
Function	Relaxant
Drug Like Properties	Yes
Molecular Weight	341.40
Exact mass	341.162708
Molecular formula	C₂₀H₂₃NO₄
XlogP	3.3
Topological Polar Surface Area	40.2
H-Bond Donor	0
H-Bond Acceptor	5
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=C3C1CC4=CC(=C(C=C4OC3=C(C=C2)OC)OC)OC
Isomeric SMILE	CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)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. 4 of 11

ID	1971
Name	Cularine
Pubchem ID	94150
KEGG ID	C09411
Source	Dicentra eximia
Type	Natural
Function	Relaxant
Drug Like Properties	Yes
Molecular Weight	341.40
Exact mass	341.162708
Molecular formula	C₂₀H₂₃NO₄
XlogP	3.3
Topological Polar Surface Area	40.2
H-Bond Donor	0
H-Bond Acceptor	5
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=C3C1CC4=CC(=C(C=C4OC3=C(C=C2)OC)OC)OC
Isomeric SMILE	CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)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. 5 of 11

ID	1972
Name	Cularine
Pubchem ID	94150
KEGG ID	C09411
Source	Papaver rhopalothece
Type	Natural
Function	Relaxant
Drug Like Properties	Yes
Molecular Weight	341.40
Exact mass	341.162708
Molecular formula	C₂₀H₂₃NO₄
XlogP	3.3
Topological Polar Surface Area	40.2
H-Bond Donor	0
H-Bond Acceptor	5
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=C3C1CC4=CC(=C(C=C4OC3=C(C=C2)OC)OC)OC
Isomeric SMILE	CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)OC)OC)OC
Drugpedia	wiki
References	1. Sariyar,Planta Med.,56,(1990),232 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 6 of 11

ID	1973
Name	Cularine
Pubchem ID	94150
KEGG ID	C09411
Source	Sarcocapnos enneaphylla
Type	Natural
Function	Relaxant
Drug Like Properties	Yes
Molecular Weight	341.40
Exact mass	341.162708
Molecular formula	C₂₀H₂₃NO₄
XlogP	3.3
Topological Polar Surface Area	40.2
H-Bond Donor	0
H-Bond Acceptor	5
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=C3C1CC4=CC(=C(C=C4OC3=C(C=C2)OC)OC)OC
Isomeric SMILE	CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)OC)OC)OC
Drugpedia	wiki
References	1. Lopez,Phytochem.,30,(1991),1175 2. Tojo,Phytochem.,30,(1991),1005 3. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 4. Source 5. Function 6. All Records

Record No. 7 of 11

ID	1974
Name	Cularine
Pubchem ID	94150
KEGG ID	C09411
Source	Sarcocapnos saetabensis
Type	Natural
Function	Relaxant
Drug Like Properties	Yes
Molecular Weight	341.40
Exact mass	341.162708
Molecular formula	C₂₀H₂₃NO₄
XlogP	3.3
Topological Polar Surface Area	40.2
H-Bond Donor	0
H-Bond Acceptor	5
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=C3C1CC4=CC(=C(C=C4OC3=C(C=C2)OC)OC)OC
Isomeric SMILE	CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)OC)OC)OC
Drugpedia	wiki
References	1. Blanco,Phytochem.,30,(1991),2071 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 8 of 11

ID	2788
Name	N-methylpapaverine
Pubchem ID	165012
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Relaxant
Drug Like Properties	No
Molecular Weight	481.32
Exact mass	481.075001
Molecular formula	C₂₁H₂₄INO₄
XlogP	N/A
Topological Polar Surface Area	40.8
H-Bond Donor	0
H-Bond Acceptor	5
Rotational Bond Count	6
IUPAC Name	1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-2-iumiodide
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C[N+]1=C(C2=CC(=C(C=C2C=C1)OC)OC)CC3=CC(=C(C=C3)OC)OC.[I-]
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 9 of 11

ID	2896
Name	Papaveraldine
Pubchem ID	5361176
KEGG ID	N/A
Source	Degradation product of papaverine
Type	Unknown
Function	Relaxant
Drug Like Properties	No
Molecular Weight	444.91
Exact mass	444.1452
Molecular formula	C₂₃H₂₅ClN₂O₅
XlogP	N/A
Topological Polar Surface Area	73
H-Bond Donor	1
H-Bond Acceptor	7
Rotational Bond Count	9
IUPAC Name	(E)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]-prop-2-enoxyazanium chloride
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C(C=C1)C(=[NH+]OCC=C)C2=NC=CC3=CC(=C(C=C32)OC)OC)OC.[Cl-]
Isomeric SMILE	COC1=C(C=C(C=C1)/C(=[NH+]OCC=C)/C2=NC=CC3=CC(=C(C=C32)OC)OC)OC.[Cl-]
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 10 of 11

ID	2897
Name	Papaveraldine
Pubchem ID	96932
KEGG ID	N/A
Source	Degradation product of papaverine
Type	Natural
Function	Relaxant
Drug Like Properties	Yes
Molecular Weight	353.37
Exact mass	353.126323
Molecular formula	C₂₀H₁₉NO₅
XlogP	3.7
Topological Polar Surface Area	66.9
H-Bond Donor	0
H-Bond Acceptor	6
Rotational Bond Count	6
IUPAC Name	(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methanone
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C(C=C1)C(=O)C2=NC=CC3=CC(=C(C=C32)OC)OC)OC
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 11 of 11

ID	2911
Name	Papaverinol
Pubchem ID	275192
KEGG ID	N/A
Source	Degradation product of papaverine
Type	Unknown
Function	Relaxant
Drug Like Properties	Yes
Molecular Weight	355.38
Exact mass	355.141973
Molecular formula	C₂₀H₂₁NO₅
XlogP	2.8
Topological Polar Surface Area	70
H-Bond Donor	1
H-Bond Acceptor	6
Rotational Bond Count	6
IUPAC Name	(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methanol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C(C=C1)C(C2=NC=CC3=CC(=C(C=C32)OC)OC)O)OC
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records