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)C56C=CC=CC5O6)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)C56C=CC=CC5O6)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)C56C=CC=CC5O6)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)C56C=CC=CC5O6)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)C56C=CC=CC5O6)C(C(OC)C23)C14 hydrolysis prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(O)C5C(OC(C)=O)(C(O)C6OC)C(C(OC)C23)C14 UGT Conjugation prediction

Generation 3

glucuronidation · 0.20

*OC1C2C3CC1(O)C(OC)C(O)C2(OC(C)=O)C1C(OC)C2C4(COC)CN(CC)C1C32C(OC)CC4O |$GlcA;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|