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)C5=CC=CC6OC56)C(C(OC)C23)C14 stable oxygenation prediction

CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC6OC56)C(C(OC)C23)C14 unstable oxygenation prediction

CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC6OC56)C(C(OC)C23)C14 dehydrogenation prediction

CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC6OC56)C(C(OC)C23)C14 reduction prediction

CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC6OC56)C(C(OC)C23)C14 hydrolysis prediction

Generation 2

hydrolysis · 0.25

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

O=C(O)C1=CC=CC2OC12