BIADB: A Database for Benzylisoquinoline Alkaloids

Record No - 1 of 1
ID1554
NameBicuculline methiodide
Pubchem ID104871
KEGG IDN/A
SourceN/A
TypeUnknown
FunctionGABA-A antagonist
Drug Like PropertiesNo
Molecular Weight509.29
Exact mass509.03353
Molecular formulaC21H20INO6
XlogPN/A
Topological Polar Surface Area63.2
H-Bond Donor0
H-Bond Acceptor7
Rotational Bond Count1
IUPAC Name(6R)-6-[(5S)-6,6-dimethyl-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 iodide
Structure
   
SDF file
MOL file
PDB file
Canonical SMILEC[N+]1(CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3)C.[I-]
Isomeric SMILEC[N+]1(CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3)C.[I-]
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