BIADB: A Database for Benzylisoquinoline Alkaloids

Record No - 1 of 1
ID1997
NameDeacetylthiocolchicine chlorhydrate
Pubchem ID84047
KEGG IDN/A
SourceN/A
TypeUnknown
FunctionUnknown
Drug Like PropertiesNo
Molecular Weight409.93
Exact mass409.111457
Molecular formulaC20H24ClNO4S
XlogPN/A
Topological Polar Surface Area70.8
H-Bond Donor2
H-Bond Acceptor5
Rotational Bond Count4
IUPAC Name(7S)-7-amino-1,2,3-trimethoxy-10-methylsulfanyl-6,7-dihydro-5H-benzo[g]heptalen-9-one hydrochloride
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECOC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)SC)N)OC)OC.Cl
Isomeric SMILECOC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)SC)N)OC)OC.Cl
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