Ochratoxin A

Details

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Internal ID 9c394418-c2e0-4e8b-91fb-d395982c2ab4
Taxonomy Phenylpropanoids and polyketides > Ochratoxins and related substances
IUPAC Name (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
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
Popularity 7,135 references in papers

Physical and Chemical Properties

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Molecular Formula C20H18ClNO6
Molecular Weight 403.80 g/mol
Exact Mass 403.0822650 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 4.70

Synonyms

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303-47-9
Phenylalanine - ochratoxin A
Antibiotic 9663
3R14S-Ochratoxin A
Ochratoxin A(OTA)
CHEBI:7719
(-)-N-((5-Chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenylalanine
OTA
Ochratoxin A-BSA conjugate from Aspergillus ochraceus
N-(((3R)-5-Chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-L-alanine
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Ochratoxin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 98.76% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.66% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 96.96% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.54% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.24% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 91.13% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.11% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.00% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.94% 96.09%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.92% 85.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.69% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.62% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.54% 95.89%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 84.31% 87.50%
CHEMBL340 P08684 Cytochrome P450 3A4 83.39% 91.19%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.45% 99.15%
CHEMBL1951 P21397 Monoamine oxidase A 81.89% 91.49%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.39% 95.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.38% 90.71%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 80.23% 95.52%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 442530
LOTUS LTS0068740
wikiData Q1885038