Aristoloterpenate i

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Aristoloterpenate i Epoxidation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

COC1=CC2OC2c2c1cc([N+](=O)[O-])c1c(C(=O)OC3C=C(C=O)CCC=C(C)CCC=C(C)C3)cc3c(c21)OCO3 Quinonation prediction

Generation 2

quinone formation · 0.46

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

COC1=CC2OC2c2c1cc([N+](=O)[O-])c1c2C(=O)C(=O)C=C1C(=O)OC1C=C(C=O)CCC=C(C)CCC=C(C)C1