Aclacinomycin s

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Aclacinomycin s stable oxygenation prediction

Aclacinomycin s unstable oxygenation prediction

Aclacinomycin s dehydrogenation prediction

Aclacinomycin s reduction prediction

Aclacinomycin s hydrolysis 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)c2c(cc3c(c2[O-])C(=O)c2c(O)cccc2C3=O)C1C(=O)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)c2c([cH-]c3c(c2=O)C(=O)C2=C(C=CC4OC24O)C3=O)C1C(=O)O Quinonation prediction

Generation 3

quinone formation · 0.00

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)=c2c([O-])c3c(cc2=C1C(=O)O)C(=O)C1=C(C3=O)C2(O)OC2C=C1