BIADB: A Database for Benzylisoquinoline Alkaloids

Record No - 1 of 1
ID1892
NameColchicine derivative
Pubchem ID73627
KEGG IDN/A
SourceN/A
TypeUnknown
FunctionUnknown
Drug Like PropertiesYes
Molecular Weight439.38
Exact mass439.124272
Molecular formulaC21H20F3NO6
XlogP1.7
Topological Polar Surface Area94.1
H-Bond Donor2
H-Bond Acceptor9
Rotational Bond Count4
IUPAC Name2,2,2-trifluoro-N-[(7S)-2-hydroxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamide
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECOC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)O)OC)NC(=O)C(F)(F)F
Isomeric SMILECOC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)O)OC)NC(=O)C(F)(F)F
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