ochratoxin A   Click here for help

GtoPdb Ligand ID: 4672

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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 112.93
Molecular weight 403.08
XLogP 4.1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC1OC(=O)c2c(C1)c(Cl)cc(c2O)C(=O)NC(C(=O)O)Cc1ccccc1
Isomeric SMILES C[C@H]1OC(=O)c2c(C1)c(Cl)cc(c2O)C(=O)N[C@H](C(=O)O)Cc1ccccc1
InChI InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1
InChI Key RWQKHEORZBHNRI-BMIGLBTASA-N
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
(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 Click here for help
CAS Registry No. 303-47-9 (source: Scifinder)
ChEBI CHEBI:7719
ChEMBL Ligand CHEMBL589366
GtoPdb PubChem SID 178101387
PubChem CID 442530
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Wikipedia Ochratoxin_A

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Tocris
Ochratoxin A
Cat. No. 1291