BIADB: A Database for Benzylisoquinoline Alkaloids

Record No - 1 of 1
ID1878
NameColchicine analog
Pubchem ID341280
KEGG IDN/A
SourceN/A
TypeUnknown
FunctionUnknown
Drug Like PropertiesYes
Molecular Weight443.51
Exact mass443.140258
Molecular formulaC23H25NO6S
XlogP2.7
Topological Polar Surface Area83.1
H-Bond Donor1
H-Bond Acceptor6
Rotational Bond Count7
IUPAC NameethenylN-[(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 SMILECOC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)SC)NC(=O)OC=C)OC)OC
Isomeric SMILECOC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)SC)NC(=O)OC=C)OC)OC
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