Structure via PubChem · Public domain (PubChem)
ochratoxin A
Sign in to saveAlso known as (-)-N-((5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenylalanine, (R)-N-((5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)phenylalanine, N-(((3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-L-alanine
chemical compound
Chemical data
- Formula
- C20H18ClNO6
- Molecular weight
- 403.8 g/mol
- IUPAC name
- (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid
- SMILES
- C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)Cl
- InChIKey
- RWQKHEORZBHNRI-BMIGLBTASA-N
- XLogP
- 4.7
- Polar surface area
- 113 Ų
- H-bond donors
- 3
- H-bond acceptors
- 6
- Formal charge
- 0
via PubChem
Drug data · ChEMBL
- Molecule type
- Small molecule
via ChEMBL · EBI
Research
5,874 papers- Neurotoxicity of ochratoxin A: Molecular mechanisms and neurotherapeutic strategies.Toxicology · 2023
- Ochratoxin A in Slaughtered Pigs and Pork Products.Toxins · 2022
- Ochratoxin A.IARC monographs on the evaluation of carcinogenic risks to humans · 1993
- Ochratoxin A: Occurrence and recent advances in detoxification.Toxicon : official journal of the International Society on Toxinology · 2022
- Ochratoxin A: Overview of Prevention, Removal, and Detoxification Methods.Toxins · 2023
via PubMed
Wikidata facts
- Subclass of
- ochratoxin
- Mass
- 403.082265
Show 5 more facts
- chemical formula
- C₂₀H₁₈ClNO₆
- canonical SMILES
- CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)Cl
- isomeric SMILES
- C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)Cl
- subject has role
- calcium channel blocker
- Commons category
- Ochratoxin A
via Wikidata · CC0