BIADB: A Database for Benzylisoquinoline Alkaloids

Record No - 1 of 1
ID2732
NameN-Acetylcolcemid
Pubchem ID23758
KEGG IDN/A
SourceN/A
TypeUnknown
FunctionUnknown
Drug Like PropertiesYes
Molecular Weight413.46
Exact mass413.183838
Molecular formulaC23H27NO6
XlogP1.3
Topological Polar Surface Area74.3
H-Bond Donor0
H-Bond Acceptor6
Rotational Bond Count5
IUPAC NameN-methyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamide
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECC(=O)N(C)C1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
Isomeric SMILECC(=O)N(C)[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
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