Alisiaquinone b

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Alisiaquinone b Quinonation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

COc1cc(=O)c2c(=O)c3c(c(=O)c=2c1=O)C(=O)C1(O)OCC2(C)CCCC3(C)C21 stable oxygenation prediction

COc1cc(=O)c2c(=O)c3c(c(=O)c=2c1=O)C(=O)C1(O)OCC2(C)CCCC3(C)C21 unstable oxygenation prediction

COc1cc(=O)c2c(=O)c3c(c(=O)c=2c1=O)C(=O)C1(O)OCC2(C)CCCC3(C)C21 dehydrogenation prediction

COc1cc(=O)c2c(=O)c3c(c(=O)c=2c1=O)C(=O)C1(O)OCC2(C)CCCC3(C)C21 reduction prediction

COc1cc(=O)c2c(=O)c3c(c(=O)c=2c1=O)C(=O)C1(O)OCC2(C)CCCC3(C)C21 hydrolysis prediction

Generation 2

dealkylation · 0.39

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CC12CCCC3(C)c4c(c(=O)c5c(=O)c(O)cc(=O)c=5c4=O)C(=O)C(O)(OC1)C23