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(=O)C(OC3CC(O)C(O)C(C)O3)C(C)O2)c2c(cc3c(c2[O-])C(=O)c2c(O)cccc2C3=O)C1C(=O)OC stable oxygenation prediction

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

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

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

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

Generation 2

Methanol

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Methanol UGT Conjugation prediction

Generation 3

Select a metabolite to form the next generation.

glucuronidation
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