Baeocystin

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Baeocystin Quinonation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

C[NH2+]CCC1=c2c(OP(=O)([O-])[O-])cccc2=NC1=O N-Dealkylation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

C[NH2+]CCC(C(=O)O)=C1C(=N)C=CC=C1OP(=O)([O-])[O-] Epoxidation prediction

Generation 3

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

C[NH2+]CCC(C(=O)O)=C1C(=N)C=CC2OC12OP(=O)([O-])[O-] stable oxygenation prediction

C[NH2+]CCC(C(=O)O)=C1C(=N)C=CC2OC12OP(=O)([O-])[O-] unstable oxygenation prediction

C[NH2+]CCC(C(=O)O)=C1C(=N)C=CC2OC12OP(=O)([O-])[O-] dehydrogenation prediction

C[NH2+]CCC(C(=O)O)=C1C(=N)C=CC2OC12OP(=O)([O-])[O-] reduction prediction

C[NH2+]CCC(C(=O)O)=C1C(=N)C=CC2OC12OP(=O)([O-])[O-] hydrolysis prediction

Generation 4

Formaldehyde

dealkylation · 0.24

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Formaldehyde