Aconitine

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Aconitine Quinonation 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)C5=CC(=O)C=CC5=O)C(C(OC)C23)C14 Epoxidation prediction

Generation 2

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)C56OC5C(=O)C=CC6=O)C(C(OC)C23)C14 UGT Conjugation prediction

Generation 3

glucuronidation · 0.10

*OC1C(OC)C2(O)CC3C(C2OC(=O)C24OC2C(=O)C=CC4=O)C1(OC(C)=O)C1C(OC)C2C4(COC)CN(CC)C1C32C(OC)CC4O |$GlcA;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|