Aristolochic acid a

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Aristolochic acid a stable oxygenation prediction

Aristolochic acid a unstable oxygenation prediction

Aristolochic acid a dehydrogenation prediction

Aristolochic acid a reduction prediction

Aristolochic acid a hydrolysis prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1c(O)cccc13)OCO2 Quinonation prediction

Generation 2

quinone formation · 0.07

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

COC1=c2c(c([N+](=O)[O-])cc3c2=CC=CC3=O)C(C(=O)O)=CC1=O