Alpha-ochratoxin

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Alpha-ochratoxin Quinonation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CC1CC2=C(C(=O)O1)C(O)=C(C(=O)O)C(=O)C2=O Epoxidation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CC1CC2=C(C(=O)O1)C1(O)OC1(C(=O)O)C(=O)C2=O stable oxygenation prediction

CC1CC2=C(C(=O)O1)C1(O)OC1(C(=O)O)C(=O)C2=O unstable oxygenation prediction

CC1CC2=C(C(=O)O1)C1(O)OC1(C(=O)O)C(=O)C2=O dehydrogenation prediction

CC1CC2=C(C(=O)O1)C1(O)OC1(C(=O)O)C(=O)C2=O reduction prediction

CC1CC2=C(C(=O)O1)C1(O)OC1(C(=O)O)C(=O)C2=O hydrolysis prediction

Generation 3

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CC1CC2=C(C(=O)O1)C1(O)OC1(C(=O)O)C(=O)C2 N-Dealkylation prediction