Aristoloterpenate i

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Aristoloterpenate i N-Dealkylation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

COc1cccc2c1cc(O)c1c(C(=O)OC3C=C(C=O)CCC=C(C)CCC=C(C)C3)cc3c(c12)OCO3 Quinonation prediction

Generation 2

quinone formation · 0.69

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

COc1cccc2c3c(c(O)cc12)C(C(=O)OC1C=C(C=O)CCC=C(C)CCC=C(C)C1)=CC(=O)C3=O