Batzelladine a

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Batzelladine a stable oxygenation prediction

Batzelladine a unstable oxygenation prediction

Batzelladine a dehydrogenation prediction

Batzelladine a reduction prediction

Batzelladine a hydrolysis prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCCCCCCCCC1CC2CCC3C(C(=O)OCCCCCCCCCC4NC(=N)N5CCCC5=C4C(=O)O)C(C)N=C(N1)N23 Epoxidation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCCCCCCCCC1CC2CCC3C(C(=O)OCCCCCCCCCC4NC(=N)N5CCCC5=C4C(=O)O)C(C)N4OC4(N1)N23 N-Dealkylation prediction

Generation 3

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCCCCCCCCC1CC2CCC3C(C(=O)OCCCCCCCCCC4NC(=N)NC(CCC=O)=C4C(=O)O)C(C)N4OC4(N1)N23 UGT Conjugation prediction

Generation 4

glucuronidation · 0.36

*OC(=O)C1=C(CCC=O)NC(=N)NC1CCCCCCCCCOC(=O)C1C(C)N2OC23NC(CCCCCCCCC)CC2CCC1N23 |$GlcA;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|