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 stable oxygenation prediction

COc1cccc2c1cc(O)c1c(C(=O)O)cc3c(c12)OCO3 unstable oxygenation prediction

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

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

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

Generation 2

Formaldehyde

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Formaldehyde Quinonation prediction