BIADB: A Database for Benzylisoquinoline Alkaloids

Record No - 1 of 1
ID2684
NameMethyl hydrastine
Pubchem ID5358791
KEGG IDN/A
SourceN/A
TypeUnknown
FunctionUnknown
Drug Like PropertiesYes
Molecular Weight397.42
Exact mass397.152537
Molecular formulaC22H23NO6
XlogP3.5
Topological Polar Surface Area66.5
H-Bond Donor0
H-Bond Acceptor7
Rotational Bond Count6
IUPAC Name(3Z)-3-[[6-(2-dimethylaminoethyl)-1,3-benzodioxol-5-yl]methylidene]-6,7-dimethoxy-2-benzofuran-1-one
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECN(C)CCC1=CC2=C(C=C1C=C3C4=C(C(=C(C=C4)OC)OC)C(=O)O3)OCO2
Isomeric SMILECN(C)CCC1=CC2=C(C=C1/C=C3/C4=C(C(=C(C=C4)OC)OC)C(=O)O3)OCO2
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