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=CN=C2C(=O)C=CC(OP(=O)([O-])[O-])=C12 stable oxygenation prediction

C[NH2+]CCC1=CN=C2C(=O)C=CC(OP(=O)([O-])[O-])=C12 unstable oxygenation prediction

C[NH2+]CCC1=CN=C2C(=O)C=CC(OP(=O)([O-])[O-])=C12 dehydrogenation prediction

C[NH2+]CCC1=CN=C2C(=O)C=CC(OP(=O)([O-])[O-])=C12 reduction prediction

C[NH2+]CCC1=CN=C2C(=O)C=CC(OP(=O)([O-])[O-])=C12 hydrolysis prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

C[NH2+]CCC1=CN=C2C1=C(OP(=O)([O-])[O-])C=CC2O N-Dealkylation prediction

Generation 3

Formic acid

dealkylation · 0.19

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Formic acid