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)O Epoxidation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CC(O)CC1=C(C(=O)O)C(O)=C(C(=O)O)C2OC12Cl gsh prediction

CC(O)CC1=C(C(=O)O)C(O)=C(C(=O)O)C2OC12Cl protein prediction

CC(O)CC1=C(C(=O)O)C(O)=C(C(=O)O)C2OC12Cl cyanide prediction

CC(O)CC1=C(C(=O)O)C(O)=C(C(=O)O)C2OC12Cl dna prediction

Generation 3

glutathionation · 0.59

*C12OC1C(C(=O)O)=C(O)C(C(=O)O)=C2CC(C)O |$GSH;;;;;;;;;;;;;;;;;;$|