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
Transporters Moving this Compound Across a Lipid Membrane
Transporter EC number Reaction Reference
Organic anion transporter 5 3
Organic anion transporter 4 1
Organic anion transporter 3 2
Ligand mentioned in the following text fields