Arisugacin d

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Arisugacin d Epoxidation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

COc1ccc(C23OC(=O)C4=C(OC5(C)CCC6(O)C(C)(C)C(OC(C)=O)CCC6(C)C5(O)C4)C2O3)cc1 stable oxygenation prediction

COc1ccc(C23OC(=O)C4=C(OC5(C)CCC6(O)C(C)(C)C(OC(C)=O)CCC6(C)C5(O)C4)C2O3)cc1 unstable oxygenation prediction

COc1ccc(C23OC(=O)C4=C(OC5(C)CCC6(O)C(C)(C)C(OC(C)=O)CCC6(C)C5(O)C4)C2O3)cc1 dehydrogenation prediction

COc1ccc(C23OC(=O)C4=C(OC5(C)CCC6(O)C(C)(C)C(OC(C)=O)CCC6(C)C5(O)C4)C2O3)cc1 reduction prediction

COc1ccc(C23OC(=O)C4=C(OC5(C)CCC6(O)C(C)(C)C(OC(C)=O)CCC6(C)C5(O)C4)C2O3)cc1 hydrolysis prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CC(=O)OC1CCC2(C)C3(O)CC4=C(OC3(C)CCC2(O)C1(C)C)C1OC1(c1ccc(O)cc1)OC4=O UGT Conjugation prediction

Generation 3

Select a metabolite to form the next generation.