Adpribose

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Adpribose Epoxidation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

NC1=c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OCC4OC(O)C(O)C4O)C(O)C3O)c2=NC2ON12 N-Dealkylation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

N=C1C(=C(N)N2OC2=O)N=CN1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O)C(O)C1O stable oxygenation prediction

N=C1C(=C(N)N2OC2=O)N=CN1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O)C(O)C1O unstable oxygenation prediction

N=C1C(=C(N)N2OC2=O)N=CN1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O)C(O)C1O dehydrogenation prediction

N=C1C(=C(N)N2OC2=O)N=CN1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O)C(O)C1O reduction prediction

N=C1C(=C(N)N2OC2=O)N=CN1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O)C(O)C1O hydrolysis prediction

Generation 3

dephosphorylation · 0.29

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

O=[PH](O)OCC1OC(O)C(O)C1O