Bauhinoxepin a

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Bauhinoxepin a stable oxygenation prediction

Bauhinoxepin a unstable oxygenation prediction

Bauhinoxepin a dehydrogenation prediction

Bauhinoxepin a reduction prediction

Bauhinoxepin a hydrolysis prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Cc1c(O)c2c(c3c1OC(C)(CO)C=C3)C=Cc1c(O)cccc1O2 Quinonation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Cc1c2c(c3ccc4c(=O)c(=O)ccc=4oc3c1O)C=CC(C)(CO)O2 gsh prediction

Cc1c2c(c3ccc4c(=O)c(=O)ccc=4oc3c1O)C=CC(C)(CO)O2 protein prediction

Cc1c2c(c3ccc4c(=O)c(=O)ccc=4oc3c1O)C=CC(C)(CO)O2 cyanide prediction

Cc1c2c(c3ccc4c(=O)c(=O)ccc=4oc3c1O)C=CC(C)(CO)O2 dna prediction

Generation 3

Select a metabolite to form the next generation.