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 stable oxygenation prediction

COCC12CNC3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O)C4(OC(C)=O)C1C2OC(=O)c1ccccc1 unstable oxygenation prediction

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

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

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

Generation 2

Select a metabolite to form the next generation.

Showing 5 of 185 metabolites