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)OCCCCCCCCCC4NC(=N)NC(CCC(=O)O)=C4C(=O)OCCCCNC(=N)N)C(C)N=C(N1)N23 Epoxidation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

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

Generation 3

glucuronidation · 0.22

*OC(=O)CCC1=C(C(=O)OCCCCNC(=N)N)C(CCCCCCCCCOC(=O)C2C(C)N3OC34NC(CCCCCCCCC)CC3CCC2N34)NC(=N)N1 |$GlcA;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|