Aculeacin a

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Aculeacin a N-Dealkylation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCCCCCCCCCCCCCCC(=O)NC1CC(O)C(O)NC(=O)C2C(O)C(C)CN2C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c2ccc(O)cc2)NC(=O)C(CC(O)CO)NC(=O)C(C(C)O)NC1=O Quinonation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCCCCCCCCCCCCCCC(=O)NC1CC(O)C(O)NC(=O)C2C(O)C(C)CN2C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)=C2C=CC(=O)C=C2)NC(=O)C(CC(O)CO)NC(=O)C(C(C)O)NC1=O gsh prediction

CCCCCCCCCCCCCCCC(=O)NC1CC(O)C(O)NC(=O)C2C(O)C(C)CN2C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)=C2C=CC(=O)C=C2)NC(=O)C(CC(O)CO)NC(=O)C(C(C)O)NC1=O protein prediction

CCCCCCCCCCCCCCCC(=O)NC1CC(O)C(O)NC(=O)C2C(O)C(C)CN2C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)=C2C=CC(=O)C=C2)NC(=O)C(CC(O)CO)NC(=O)C(C(C)O)NC1=O cyanide prediction

CCCCCCCCCCCCCCCC(=O)NC1CC(O)C(O)NC(=O)C2C(O)C(C)CN2C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)=C2C=CC(=O)C=C2)NC(=O)C(CC(O)CO)NC(=O)C(C(C)O)NC1=O dna prediction

Generation 3

Select a metabolite to form the next generation.