BIADB: A Database for Benzylisoquinoline Alkaloids

Record No - 1 of 1
ID1026
Name1S,9R-beta-HYDRASTINE
Pubchem ID5702143
KEGG IDN/A
SourceN/A
TypeUnknown
FunctionUnknown
Drug Like PropertiesYes
Molecular Weight339.39
Exact mass339.147058
Molecular formulaC20H21NO4
XlogP2.9
Topological Polar Surface Area48
H-Bond Donor0
H-Bond Acceptor5
Rotational Bond Count3
IUPAC Name(3R)-6,7-dimethoxy-3-[(1S)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3H-2-benzofuran-1-one
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECN1CCC2=CC=CC=C2C1C3C4=C(C(=C(C=C4)OC)OC)C(=O)O3
Isomeric SMILECN1CCC2=CC=CC=C2[C@H]1[C@H]3C4=C(C(=C(C=C4)OC)OC)C(=O)O3
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