ochratoxin A

Ligand id: 4672

Name: ochratoxin A

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 112.93
Molecular weight 403.08
XLogP 4.84
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Natural product or derivative
IUPAC Name
(2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]formamido}-3-phenylpropanoic acid
Database Links
CAS Registry No. 303-47-9 (source: Scifinder)
ChEBI CHEBI:7719
ChEMBL Ligand CHEMBL589366
PubChem CID 442530
Search Google for chemical match using the InChIKey RWQKHEORZBHNRI-BMIGLBTASA-N
Search Google for chemicals with the same backbone RWQKHEORZBHNRI
Wikipedia Ochratoxin_A