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)C2OC2(C(=O)O)C(O)=C1C=O gsh prediction

CC(O)CC1=C(Cl)C2OC2(C(=O)O)C(O)=C1C=O protein prediction

CC(O)CC1=C(Cl)C2OC2(C(=O)O)C(O)=C1C=O cyanide prediction

CC(O)CC1=C(Cl)C2OC2(C(=O)O)C(O)=C1C=O dna prediction

Generation 3

glutathionation · 0.15

*C1C(Cl)=C(CC(C)O)C(C=O)=C(O)C1(O)C(=O)O |$GSH;;;;;;;;;;;;;;;;;;$|