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)c2c(cc3c(=O)c4c(=O)c(=O)cc(O)c=4c(=O)c3c2[O-])C1C(=O)OC stable oxygenation prediction

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

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

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

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

CCC1(O)CC(OC2CC([NH+](C)C)C(OC3CC(O)C(O)C(C)O3)C(C)O2)c2c(cc3c(=O)c4c(=O)c(=O)cc(O)c=4c(=O)c3c2[O-])C1C(=O)O protein prediction

CCC1(O)CC(OC2CC([NH+](C)C)C(OC3CC(O)C(O)C(C)O3)C(C)O2)c2c(cc3c(=O)c4c(=O)c(=O)cc(O)c=4c(=O)c3c2[O-])C1C(=O)O cyanide prediction

CCC1(O)CC(OC2CC([NH+](C)C)C(OC3CC(O)C(O)C(C)O3)C(C)O2)c2c(cc3c(=O)c4c(=O)c(=O)cc(O)c=4c(=O)c3c2[O-])C1C(=O)O dna prediction

Generation 3

dna · 0.00

*C1C2=C(O)C3=C(C(=O)C2=C([O-])C2=C1C(C(=O)O)C(O)(CC)CC2OC1CC([NH+](C)C)C(OC2CC(O)C(O)C(C)O2)C(C)O1)C(O)=CC(=O)C3=O |$DNA;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|