Aclacinomycin s

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Aclacinomycin s Epoxidation 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)[c-]2c(cc3c(c2=O)C(=O)C2=C(C=CC4OC24O)C3=O)C1C(=O)OC Quinonation 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)C2=C([O-])C3=C(C(=O)C4=C(C3=O)C3(O)OC3C=C4)C(=O)C2=C1C(=O)OC gsh prediction

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)C4=C(C3=O)C3(O)OC3C=C4)C(=O)C2=C1C(=O)OC protein prediction

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)C4=C(C3=O)C3(O)OC3C=C4)C(=O)C2=C1C(=O)OC cyanide prediction

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)C4=C(C3=O)C3(O)OC3C=C4)C(=O)C2=C1C(=O)OC dna prediction

Generation 3

dna · 0.07

*C1(O)C2=C(C=CC1O)C(=O)C1=C(C2=O)C([O-])=C2C(=C(C(=O)OC)C(O)(CC)CC2OC2CC([NH+](C)C)C(OC3CC(O)C(O)C(C)O3)C(C)O2)C1=O |$DNA;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|