BIADB: A Database for Benzylisoquinoline Alkaloids

Record No - 1 of 1
ID2823
NameNSC 186305
Pubchem ID99713
KEGG IDN/A
SourceN/A
TypeUnknown
FunctionUnknown
Drug Like PropertiesYes
Molecular Weight491.60
Exact mass491.176644
Molecular formulaC28H29NO5S
XlogP4.1
Topological Polar Surface Area73.9
H-Bond Donor1
H-Bond Acceptor5
Rotational Bond Count7
IUPAC NameN-[1,2,3-trimethoxy-9-oxo-10-(phenylmethylsulfanyl)-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamide
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SCC4=CC=CC=C4)OC)OC)OC
Isomeric SMILEN/A
Drugpediawiki
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