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 · 0.35

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

COC1=CC(C(=O)OC2C=C(C=O)CCC=C(C)CCC=C(C)C2)=C2C(=O)C=c3c(OC)cccc3=C2C1=O