BIADB: A Database for Benzylisoquinoline Alkaloids

Record No - 1 of 1
ID2827
NameNSC 309696
Pubchem ID53453
KEGG IDN/A
SourceN/A
TypeUnknown
FunctionUnknown
Drug Like PropertiesNo
Molecular Weight506.50
Exact mass506.168916
Molecular formulaC27H26N2O8
XlogP2.5
Topological Polar Surface Area126
H-Bond Donor1
H-Bond Acceptor8
Rotational Bond Count6
IUPAC Name4-nitro-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]benzamide
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECOC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
Isomeric SMILECOC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
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