Aristolochic acid a

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Aristolochic acid a N-Dealkylation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

COc1cccc2c1cc(O)c1c(C(=O)O)cc3c(c12)OCO3 Quinonation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

COC1=c2c(c(O)cc3c2=CC=CC3=O)C(C(=O)O)=CC1=O Epoxidation prediction

Generation 3

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

COC12OC13C1=CC=CC(=O)C1=CC(O)=C3C(C(=O)O)=CC2=O stable oxygenation prediction

COC12OC13C1=CC=CC(=O)C1=CC(O)=C3C(C(=O)O)=CC2=O unstable oxygenation prediction

COC12OC13C1=CC=CC(=O)C1=CC(O)=C3C(C(=O)O)=CC2=O dehydrogenation prediction

COC12OC13C1=CC=CC(=O)C1=CC(O)=C3C(C(=O)O)=CC2=O reduction prediction

COC12OC13C1=CC=CC(=O)C1=CC(O)=C3C(C(=O)O)=CC2=O hydrolysis prediction

Generation 4

Select a metabolite to form the next generation.