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 · 0.02

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CC1=CCCC(C=O)=CC(OC(=O)c2cc3c(c4c2C(=O)C=C2C(=O)C=CC=C24)OCO3)CC(C)=CCC1