Aconitine

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Aconitine Epoxidation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)C56C=CC=CC5O6)C(C(OC)C23)C14 N-Dealkylation prediction

Generation 2

dealkylation · 0.47

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCNC1C2C(OC)C3C(C=O)(COC)C(O)CC(OC)C13C1CC3(O)C(OC)C(O)C2(OC(C)=O)C1C3OC(=O)C12C=CC=CC1O2