BIADB: A Database for Benzylisoquinoline Alkaloids

Record No - 1 of 1
ID2696
NameMLS001076557
Pubchem ID25102763
KEGG IDN/A
SourceN/A
TypeUnknown
FunctionUnknown
Drug Like PropertiesNo
Molecular Weight467.90
Exact mass467.134695
Molecular formulaC22H26ClNO8
XlogPN/A
Topological Polar Surface Area76.7
H-Bond Donor2
H-Bond Acceptor9
Rotational Bond Count4
IUPAC Name6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one hydrate hydrochloride
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3.O.Cl
Isomeric SMILEN/A
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