Alpha-amanitine

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Alpha-amanitine Epoxidation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCC(C)C1NC(=O)CNC(=O)C2CC3=C(NC45OC4C(O)=CC=C35)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)C2CC3=C(NC45OC4C(O)=CC=C35)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)C2CC3=C(NC45OC4C(O)=CC=C35)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)C2CC3=C(NC45OC4C(O)=CC=C35)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)C2CC3=C(NC45OC4C(O)=CC=C35)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

hydrolysis · 0.05

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCC(C)C1NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C2CC(O)CN2C(=O)C(N)CC(N)=O)C(C)C(O)CO)CC2=C(NC34OC3C(O)=CC=C24)S(=O)CC(C=O)NC(=O)CNC1=O