Record No. 1 of 5

ID1518
NameBicuculline
Pubchem ID10237
KEGG IDC09364
SourceDicentra cucullaria
TypeNatural
FunctionGABA-A antagonist
Drug Like PropertiesYes
Molecular Weight367.35
Exact mass367.105587
Molecular formulaC20H17NO6
XlogP2.6
Topological Polar Surface Area66.5
H-Bond Donor0
H-Bond Acceptor7
Rotational Bond Count1
IUPAC Name(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[4,3-g][1,3]benzodioxol-8-one
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
Isomeric SMILECN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
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Record No. 2 of 5

ID1535
NameBicuculline
Pubchem ID10237
KEGG IDC09364
SourceDicentra cucullaria
TypeNatural
FunctionConvulsions
Drug Like PropertiesYes
Molecular Weight367.35
Exact mass367.105587
Molecular formulaC20H17NO6
XlogP2.6
Topological Polar Surface Area66.5
H-Bond Donor0
H-Bond Acceptor7
Rotational Bond Count1
IUPAC Name(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[4,3-g][1,3]benzodioxol-8-one
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
Isomeric SMILECN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
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Record No. 3 of 5

ID1552
NameBicuculline
Pubchem ID6958650
KEGG IDN/A
SourceDicentra cucullaria
TypeNatural
FunctionGABA-A antagonist
Drug Like PropertiesYes
Molecular Weight368.36
Exact mass368.113412
Molecular formulaC20H18NO6+
XlogP2.6
Topological Polar Surface Area67.7
H-Bond Donor1
H-Bond Acceptor6
Rotational Bond Count1
IUPAC Name(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6H-furo[4,3-g][1,3]benzodioxol-8-one
Structure
   
SDF file
MOL file
PDB file
Canonical SMILEC[NH+]1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
Isomeric SMILEC[NH+]1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
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Record No. 4 of 5

ID1553
NameBicuculline
Pubchem ID6958650
KEGG IDN/A
SourceDicentra cucullaria
TypeNatural
FunctionConvulsions
Drug Like PropertiesYes
Molecular Weight368.36
Exact mass368.113412
Molecular formulaC20H18NO6+
XlogP2.6
Topological Polar Surface Area67.7
H-Bond Donor1
H-Bond Acceptor6
Rotational Bond Count1
IUPAC Name(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6H-furo[4,3-g][1,3]benzodioxol-8-one
Structure
   
SDF file
MOL file
PDB file
Canonical SMILEC[NH+]1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
Isomeric SMILEC[NH+]1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
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Record No. 5 of 5

ID1965
NameCularidine
Pubchem ID442203
KEGG IDC09400
SourceDicentra cucullaria
TypeNatural
FunctionCytotoxic
Drug Like PropertiesYes
Molecular Weight327.37
Exact mass327.147058
Molecular formulaC19H21NO4
XlogP3
Topological Polar Surface Area51.2
H-Bond Donor1
H-Bond Acceptor5
Rotational Bond Count2
IUPAC NameN/A
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECN1CCC2=C3C1CC4=CC(=C(C=C4OC3=C(C=C2)O)OC)OC
Isomeric SMILECN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)O)OC)OC
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References1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
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