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

COC1=CC2OC2c2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c21)OCO3 stable oxygenation prediction

COC1=CC2OC2c2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c21)OCO3 unstable oxygenation prediction

COC1=CC2OC2c2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c21)OCO3 dehydrogenation prediction

COC1=CC2OC2c2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c21)OCO3 reduction prediction

COC1=CC2OC2c2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c21)OCO3 hydrolysis prediction

Generation 2

Formaldehyde

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Formaldehyde gsh prediction

Formaldehyde protein prediction

Formaldehyde cyanide prediction

Formaldehyde dna prediction

Generation 3

Select a metabolite to form the next generation.