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 · 0.00

*OC1(NC(CCCCCCCCCOC(=O)C2C(C)N=C3NC(CCCCCCCCC)CC4CCC2N34)C(C(=O)O)=C2CCCN2)NO1 |$GlcA;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|