BIADB: A Database for Benzylisoquinoline Alkaloids

Record No - 1 of 1
ID2824
NameNSC 264062
Pubchem ID84056
KEGG IDN/A
SourceN/A
TypeUnknown
FunctionUnknown
Drug Like PropertiesYes
Molecular Weight431.50
Exact mass431.140258
Molecular formulaC22H25NO6S
XlogP1.1
Topological Polar Surface Area94.1
H-Bond Donor2
H-Bond Acceptor6
Rotational Bond Count6
IUPAC Name2-hydroxy-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamide
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECOC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)SC)NC(=O)CO)OC)OC
Isomeric SMILECOC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)SC)NC(=O)CO)OC)OC
Drugpediawiki
References1. Source  
2. Function  
3. All Records