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

COCC12CNC3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O)C4(OC(C)=O)C1C2OC(=O)c1ccccc1 UGT Conjugation prediction

Generation 2

glucuronidation · 0.42

*OC1CC(OC)C23C4CC5(O)C(OC)C(O)C(OC(C)=O)(C4C5OC(=O)c4ccccc4)C4C(OC)C2C1(COC)CNC43 |$GlcA;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|