Alpha-amanitine

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Alpha-amanitine Quinonation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCC(C)C1NC(=O)CNC(=O)C2Cc3c([nH]c4c3C=CC(=O)C4=O)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)N1CC(O)CC1C(=O)NC(C(C)C(O)CO)C(=O)N2 stable oxygenation prediction

CCC(C)C1NC(=O)CNC(=O)C2Cc3c([nH]c4c3C=CC(=O)C4=O)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)N1CC(O)CC1C(=O)NC(C(C)C(O)CO)C(=O)N2 unstable oxygenation prediction

CCC(C)C1NC(=O)CNC(=O)C2Cc3c([nH]c4c3C=CC(=O)C4=O)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)N1CC(O)CC1C(=O)NC(C(C)C(O)CO)C(=O)N2 dehydrogenation prediction

CCC(C)C1NC(=O)CNC(=O)C2Cc3c([nH]c4c3C=CC(=O)C4=O)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)N1CC(O)CC1C(=O)NC(C(C)C(O)CO)C(=O)N2 reduction prediction

CCC(C)C1NC(=O)CNC(=O)C2Cc3c([nH]c4c3C=CC(=O)C4=O)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)N1CC(O)CC1C(=O)NC(C(C)C(O)CO)C(=O)N2 hydrolysis prediction

Generation 2

Select a metabolite to form the next generation.