Agnoside

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Agnoside Quinonation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

O=C(OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12)C1=CC=C(O)C(=O)C1=O Epoxidation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

O=C(OCC12OC1C(O)C1C=COC(OC3OC(CO)C(O)C(O)C3O)C12)C1=CC=C(O)C(=O)C1=O UGT Conjugation prediction

Generation 3

glucuronidation · 0.02

*OC1C(O)C(CO)OC(OC2OC=CC3C(O)C4OC4(COC(=O)C4=CC=C(O)C(=O)C4=O)C23)C1O |$GlcA;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|