Alpha-ochratoxin

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Alpha-ochratoxin stable oxygenation prediction

Alpha-ochratoxin unstable oxygenation prediction

Alpha-ochratoxin dehydrogenation prediction

Alpha-ochratoxin reduction prediction

Alpha-ochratoxin hydrolysis prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CC(O)Cc1c(Cl)cc(C(=O)O)c(O)c1C=O Epoxidation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CC(O)CC1=C(Cl)C=C(C(=O)O)C2(O)OC12C=O gsh prediction

CC(O)CC1=C(Cl)C=C(C(=O)O)C2(O)OC12C=O protein prediction

CC(O)CC1=C(Cl)C=C(C(=O)O)C2(O)OC12C=O cyanide prediction

CC(O)CC1=C(Cl)C=C(C(=O)O)C2(O)OC12C=O dna prediction

Generation 3

Select a metabolite to form the next generation.