BIADB: A Database for Benzylisoquinoline Alkaloids

Record No - 1 of 1
ID1877
NameColchicine analog
Pubchem ID341041
KEGG IDN/A
SourceN/A
TypeUnknown
FunctionUnknown
Drug Like PropertiesYes
Molecular Weight473.58
Exact mass473.187208
Molecular formulaC25H31NO6S
XlogP3.4
Topological Polar Surface Area83.1
H-Bond Donor1
H-Bond Acceptor6
Rotational Bond Count9
IUPAC NamebutylN-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]carbamate
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECCCCOC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC
Isomeric SMILECCCCOC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC
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