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 stable oxygenation prediction

CCCCCCCCCC1CC2CCC3C(C(=O)OCCCCCCCCCC4NC(=N)NC(CCC(=O)O)=C4C(=O)OCCCCNC(=N)N)C(C)N=C(N1)N23 unstable oxygenation prediction

CCCCCCCCCC1CC2CCC3C(C(=O)OCCCCCCCCCC4NC(=N)NC(CCC(=O)O)=C4C(=O)OCCCCNC(=N)N)C(C)N=C(N1)N23 dehydrogenation prediction

CCCCCCCCCC1CC2CCC3C(C(=O)OCCCCCCCCCC4NC(=N)NC(CCC(=O)O)=C4C(=O)OCCCCNC(=N)N)C(C)N=C(N1)N23 reduction prediction

CCCCCCCCCC1CC2CCC3C(C(=O)OCCCCCCCCCC4NC(=N)NC(CCC(=O)O)=C4C(=O)OCCCCNC(=N)N)C(C)N=C(N1)N23 hydrolysis prediction

Generation 2

hydrolysis · 0.38

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCCCCCCCCC1CC2CCC3C(C(=O)OCCCCCCCCCC4NC(=N)NC(CCC(=O)O)=C4C(=O)O)C(C)N=C(N1)N23