Aclacinomycin s

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Aclacinomycin s Quinonation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCC1(O)CC(OC2CC([NH+](C)C)C(OC3CC(O)C(O)C(C)O3)C(C)O2)C2=C([O-])C3=C(C(=O)C2=C1C(=O)OC)C(=O)c1cccc(O)c1C3=O Epoxidation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCC1(O)CC(OC2CC([NH+](C)C)C(OC3CC(O)C(O)C(C)O3)C(C)O2)[C-]2C(=O)C3=C(C(=O)c4cccc(O)c4C3=O)C(=O)C23OC13C(=O)OC stable oxygenation prediction

CCC1(O)CC(OC2CC([NH+](C)C)C(OC3CC(O)C(O)C(C)O3)C(C)O2)[C-]2C(=O)C3=C(C(=O)c4cccc(O)c4C3=O)C(=O)C23OC13C(=O)OC unstable oxygenation prediction

CCC1(O)CC(OC2CC([NH+](C)C)C(OC3CC(O)C(O)C(C)O3)C(C)O2)[C-]2C(=O)C3=C(C(=O)c4cccc(O)c4C3=O)C(=O)C23OC13C(=O)OC dehydrogenation prediction

CCC1(O)CC(OC2CC([NH+](C)C)C(OC3CC(O)C(O)C(C)O3)C(C)O2)[C-]2C(=O)C3=C(C(=O)c4cccc(O)c4C3=O)C(=O)C23OC13C(=O)OC reduction prediction

CCC1(O)CC(OC2CC([NH+](C)C)C(OC3CC(O)C(O)C(C)O3)C(C)O2)[C-]2C(=O)C3=C(C(=O)c4cccc(O)c4C3=O)C(=O)C23OC13C(=O)OC hydrolysis prediction

Generation 3

Select a metabolite to form the next generation.

Showing 5 of 229 metabolites