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(COC)(C(=O)O)C(O)CC(OC)C13C1CC3(O)C(OC)C(O)C2(OC(C)=O)C1C3OC(=O)c1ccccc1 Epoxidation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCNC1C2C(OC)C3C(COC)(C(=O)O)C(O)CC(OC)C13C1CC3(O)C(OC)C(O)C2(OC(C)=O)C1C3OC(=O)C12C=CC=CC1O2 stable oxygenation prediction

CCNC1C2C(OC)C3C(COC)(C(=O)O)C(O)CC(OC)C13C1CC3(O)C(OC)C(O)C2(OC(C)=O)C1C3OC(=O)C12C=CC=CC1O2 unstable oxygenation prediction

CCNC1C2C(OC)C3C(COC)(C(=O)O)C(O)CC(OC)C13C1CC3(O)C(OC)C(O)C2(OC(C)=O)C1C3OC(=O)C12C=CC=CC1O2 dehydrogenation prediction

CCNC1C2C(OC)C3C(COC)(C(=O)O)C(O)CC(OC)C13C1CC3(O)C(OC)C(O)C2(OC(C)=O)C1C3OC(=O)C12C=CC=CC1O2 reduction prediction

CCNC1C2C(OC)C3C(COC)(C(=O)O)C(O)CC(OC)C13C1CC3(O)C(OC)C(O)C2(OC(C)=O)C1C3OC(=O)C12C=CC=CC1O2 hydrolysis prediction

Generation 3

Select a metabolite to form the next generation.

Showing 5 of 211 metabolites