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(NC4(O)NO4)C(C(=O)OCCCCNC(=N)N)=C4CCCN4)C(C)N=C(N1)N23 stable oxygenation prediction

CCCCCCCCCC1CC2CCC3C(C(=O)OCCCCCCCCCC(NC4(O)NO4)C(C(=O)OCCCCNC(=N)N)=C4CCCN4)C(C)N=C(N1)N23 unstable oxygenation prediction

CCCCCCCCCC1CC2CCC3C(C(=O)OCCCCCCCCCC(NC4(O)NO4)C(C(=O)OCCCCNC(=N)N)=C4CCCN4)C(C)N=C(N1)N23 dehydrogenation prediction

CCCCCCCCCC1CC2CCC3C(C(=O)OCCCCCCCCCC(NC4(O)NO4)C(C(=O)OCCCCNC(=N)N)=C4CCCN4)C(C)N=C(N1)N23 reduction prediction

CCCCCCCCCC1CC2CCC3C(C(=O)OCCCCCCCCCC(NC4(O)NO4)C(C(=O)OCCCCNC(=N)N)=C4CCCN4)C(C)N=C(N1)N23 hydrolysis prediction

Generation 3

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCCCCCCCCC1CC2CCC3C(C(=O)OCCCCCCCCCC(NC4(O)NO4)C(C(=O)O)=C4CCCN4)C(C)N=C(N1)N23 UGT Conjugation prediction

Generation 4

glucuronidation · 0.03

*OC(=O)C(=C1CCCN1)C(CCCCCCCCCOC(=O)C1C(C)N=C2NC(CCCCCCCCC)CC3CCC1N23)NC1(O)NO1 |$GlcA;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|