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 N-Dealkylation prediction

Generation 3

dealkylation · 0.97

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)C12OC1C(=O)C=CC2=O