Aristolochic acid a

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Aristolochic acid a Epoxidation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

COC12OC1C=Cc1c2cc([N+](=O)[O-])c2c(C(=O)O)cc3c(c12)OCO3 stable oxygenation prediction

COC12OC1C=Cc1c2cc([N+](=O)[O-])c2c(C(=O)O)cc3c(c12)OCO3 unstable oxygenation prediction

COC12OC1C=Cc1c2cc([N+](=O)[O-])c2c(C(=O)O)cc3c(c12)OCO3 dehydrogenation prediction

COC12OC1C=Cc1c2cc([N+](=O)[O-])c2c(C(=O)O)cc3c(c12)OCO3 reduction prediction

COC12OC1C=Cc1c2cc([N+](=O)[O-])c2c(C(=O)O)cc3c(c12)OCO3 hydrolysis prediction

Generation 2

Formaldehyde

dealkylation · 0.56

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Formaldehyde