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

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

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

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

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

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

Generation 3

glutathionation · 0.01

*C(O)C1=C(CCC(=O)O)NC(=N)NC1CCCCCCCCCOC(=O)C1C(C)N=C2NC(CCCCCCCCC)CC3CCC1N23 |$GSH;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|