Batzelladine a

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Batzelladine a N-Dealkylation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCCCCCCCCC1CC2CCC3C(C(=O)OCCCCCCCCCC(NC(=N)O)C(C(=O)OCCCCNC(=N)N)=C4CCCN4)C(C)N=C(N1)N23 Epoxidation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCCCCCCCCC1CC2CCC3C(C(=O)OCCCCCCCCCC(NC(=N)O)C4(C(=O)OCCCCNC(=N)N)OC45CCCN5)C(C)N=C(N1)N23 UGT Conjugation prediction

Generation 3

glucuronidation · 0.09

*OC(=N)NC(CCCCCCCCCOC(=O)C1C(C)N=C2NC(CCCCCCCCC)CC3CCC1N23)C1(C(=O)OCCCCNC(=N)N)OC12CCCN2 |$GlcA;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|