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

CC1OC(=O)c2c(O)c(C(=O)O)cc(Cl)c2C1=O Epoxidation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CC1OC(=O)C2=C(O)C(C(=O)O)=CC3(Cl)OC23C1=O gsh prediction

CC1OC(=O)C2=C(O)C(C(=O)O)=CC3(Cl)OC23C1=O protein prediction

CC1OC(=O)C2=C(O)C(C(=O)O)=CC3(Cl)OC23C1=O cyanide prediction

CC1OC(=O)C2=C(O)C(C(=O)O)=CC3(Cl)OC23C1=O dna prediction

Generation 3

glutathionation · 0.42

*C1C(=C(O)O)C(O)=C2C(=O)OC(C)C(=O)C23OC13Cl |$GSH;;;;;;;;;;;;;;;;;;;$|