Aconitine

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Aconitine N-Dealkylation prediction

Generation 1

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)c1ccccc1 UGT Conjugation prediction

Generation 2

glucuronidation · 0.12

*OC12CC3C(C1OC(=O)c1ccccc1)C(OC(C)=O)(C(O)C2OC)C1C(OC)C2C(C=O)(COC)C(O)CC(OC)C32C1NCC |$GlcA;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|