Aclacinomycin s

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Aclacinomycin s N-Dealkylation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCC1(O)CC(OC2CC(NC)C(OC3CC(O)C(O)C(C)O3)C(C)O2)c2c(cc3c(c2[O-])C(=O)c2c(O)cccc2C3=O)C1C(=O)OC Quinonation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCC1(O)CC(OC2CC(NC)C(OC3CC(O)C(O)C(C)O3)C(C)O2)c2c(cc3c(=O)c4c(=O)ccc(=O)c=4c(=O)c3c2[O-])C1C(=O)OC stable oxygenation prediction

CCC1(O)CC(OC2CC(NC)C(OC3CC(O)C(O)C(C)O3)C(C)O2)c2c(cc3c(=O)c4c(=O)ccc(=O)c=4c(=O)c3c2[O-])C1C(=O)OC unstable oxygenation prediction

CCC1(O)CC(OC2CC(NC)C(OC3CC(O)C(O)C(C)O3)C(C)O2)c2c(cc3c(=O)c4c(=O)ccc(=O)c=4c(=O)c3c2[O-])C1C(=O)OC dehydrogenation prediction

CCC1(O)CC(OC2CC(NC)C(OC3CC(O)C(O)C(C)O3)C(C)O2)c2c(cc3c(=O)c4c(=O)ccc(=O)c=4c(=O)c3c2[O-])C1C(=O)OC reduction prediction

CCC1(O)CC(OC2CC(NC)C(OC3CC(O)C(O)C(C)O3)C(C)O2)c2c(cc3c(=O)c4c(=O)ccc(=O)c=4c(=O)c3c2[O-])C1C(=O)OC hydrolysis prediction

Generation 3

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCC1(O)CC(OC2CC(NC)C(OC3CC(O)C(O)C(C)O3)C(C)O2)c2c(cc3c(=O)c4c(=O)ccc(=O)c=4c(=O)c3c2[O-])C1C=O Epoxidation prediction

Generation 4

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCC1(O)CC(OC2CC(NC)C(OC3CC(O)C(O)C(C)O3)C(C)O2)c2c([cH-]c3c(c2=O)C(=O)C2=C(C3=O)C(=O)C3OC3C2=O)C1C=O UGT Conjugation prediction

Generation 5

Maximum generation reached — metabolites here can't start another hop.