Alpha-ochratoxin

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Alpha-ochratoxin Epoxidation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CC1CC2=C(Cl)C3OC3(C(=O)O)C(O)=C2C(=O)O1 stable oxygenation prediction

CC1CC2=C(Cl)C3OC3(C(=O)O)C(O)=C2C(=O)O1 unstable oxygenation prediction

CC1CC2=C(Cl)C3OC3(C(=O)O)C(O)=C2C(=O)O1 dehydrogenation prediction

CC1CC2=C(Cl)C3OC3(C(=O)O)C(O)=C2C(=O)O1 reduction prediction

CC1CC2=C(Cl)C3OC3(C(=O)O)C(O)=C2C(=O)O1 hydrolysis prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CC1CC2C(=C(O)C3(C(=O)O)OC3C2Cl)C(=O)O1 gsh prediction

CC1CC2C(=C(O)C3(C(=O)O)OC3C2Cl)C(=O)O1 protein prediction

CC1CC2C(=C(O)C3(C(=O)O)OC3C2Cl)C(=O)O1 cyanide prediction

CC1CC2C(=C(O)C3(C(=O)O)OC3C2Cl)C(=O)O1 dna prediction

Generation 3

glutathionation · 0.01

*C1(C(=O)O)C(O)=C2C(=O)OC(C)CC2C(Cl)C1O |$GSH;;;;;;;;;;;;;;;;;;$|