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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL589366
CHEMBL589366
Compound Name 3R14S-OCHRATOXIN A
ChEMBL Synonyms 3R14S-OCHRATOXIN A | OCHRATOXIN A
Max Phase 0
Trade Names
Molecular Formula C20H18ClNO6

Additional synonyms for CHEMBL589366 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O) ...
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Standard InChI InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27 ...
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Standard InChI Key RWQKHEORZBHNRI-BMIGLBTASA-N

Alternate Forms of Compound in ChEMBL


CHEMBL589366

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
403.8 403.0823 3.29 5 112.93 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.29 - 4.37 .61 2 28 0.66

Structural Alerts

There are 1 structural alerts for CHEMBL589366. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RWQKHEORZBHNRI-BMIGLBTASA-N
PubChem SID: 26755747 SID: 26755748
Wikipedia Ochratoxin_A

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL589366



ACToR 303-47-9
ChEBI 7719
eMolecules 26757802 499362
EPA CompTox Dashboard DTXSID7021073
FDA SRS 1779SX6LUY
Guide to Pharmacology 4672
Human Metabolome Database HMDB29399
KEGG Ligand C09955
LINCS LSM-5521
Mcule MCULE-3363875457
MolPort MolPort-001-739-782
Nikkaji J1.519I
NMRShiftDB 10119420
PubChem 442530
PubChem: Thomson Pharma 16490396
SureChEMBL SCHEMBL15105

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/RWQKHEORZBHNRI-BMIGLBTASA-N spacer
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