Ambutyrosin a

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Ambutyrosin a N-Dealkylation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

NCCC(O)C(=O)NC1CC(N)C(OC2OC(C(=O)O)C(O)C(O)C2N)C(OC2OC(CO)C(O)C2O)C1O stable oxygenation prediction

NCCC(O)C(=O)NC1CC(N)C(OC2OC(C(=O)O)C(O)C(O)C2N)C(OC2OC(CO)C(O)C2O)C1O unstable oxygenation prediction

NCCC(O)C(=O)NC1CC(N)C(OC2OC(C(=O)O)C(O)C(O)C2N)C(OC2OC(CO)C(O)C2O)C1O dehydrogenation prediction

NCCC(O)C(=O)NC1CC(N)C(OC2OC(C(=O)O)C(O)C(O)C2N)C(OC2OC(CO)C(O)C2O)C1O reduction prediction

NCCC(O)C(=O)NC1CC(N)C(OC2OC(C(=O)O)C(O)C(O)C2N)C(OC2OC(CO)C(O)C2O)C1O hydrolysis prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

NCCC(O)C=O gsh prediction

NCCC(O)C=O protein prediction

NCCC(O)C=O cyanide prediction

NCCC(O)C=O dna prediction

Generation 3

glutathionation · 0.50

*C(O)C(O)CCN |$GSH;;;;;;;$|