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

COc1cccc2c3c(c([N+](=O)[O-])cc12)C(C(=O)O)=CC12OCOC31O2 Quinonation prediction

Generation 2

quinone formation · 0.00

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

COC1=C2C(=O)C([N+](=O)[O-])=C3C(C(=O)O)=CC45OCOC4(O5)C3=C2C=CC1=O