BIADB: A Database for Benzylisoquinoline Alkaloids

Record No - 1 of 1
ID2814
NameN-Propionyldemecolcine
Pubchem ID167140
KEGG IDN/A
SourceN/A
TypeUnknown
FunctionUnknown
Drug Like PropertiesYes
Molecular Weight427.49
Exact mass427.199488
Molecular formulaC24H29NO6
XlogP1.8
Topological Polar Surface Area74.3
H-Bond Donor0
H-Bond Acceptor6
Rotational Bond Count6
IUPAC NameN-methyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]propanamide
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECCC(=O)N(C)C1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
Isomeric SMILECCC(=O)N(C)[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
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