Anaerobilin

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Anaerobilin stable oxygenation prediction

Anaerobilin unstable oxygenation prediction

Anaerobilin dehydrogenation prediction

Anaerobilin reduction prediction

Anaerobilin hydrolysis prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

C=CC1=C(C)C(C=C)N=C1C=c1[nH]c(=CC2NC(=Cc3[nH]cc(C=C)c3C)C(C)=C2CCC(=O)O)c(CCC(=O)O)c1C N-Dealkylation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

C=CC1=C(C)C(C=C)N=C1C=c1[nH]c(=CC(=O)C(CCC(=O)O)=C(C)C(N)=Cc2[nH]cc(C=C)c2C)c(CCC(=O)O)c1C UGT Conjugation prediction

Generation 3

Select a metabolite to form the next generation.