Aristoloterpenate i

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Aristoloterpenate i Epoxidation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)OC3C=C(C=O)CCC4OC4(C)CCC=C(C)C3)cc3c(c12)OCO3 stable oxygenation prediction

COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)OC3C=C(C=O)CCC4OC4(C)CCC=C(C)C3)cc3c(c12)OCO3 unstable oxygenation prediction

COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)OC3C=C(C=O)CCC4OC4(C)CCC=C(C)C3)cc3c(c12)OCO3 dehydrogenation prediction

COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)OC3C=C(C=O)CCC4OC4(C)CCC=C(C)C3)cc3c(c12)OCO3 reduction prediction

COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)OC3C=C(C=O)CCC4OC4(C)CCC=C(C)C3)cc3c(c12)OCO3 hydrolysis prediction

Generation 2

Aristolochic acid a

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Aristolochic acid a Quinonation prediction

Generation 3

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

COC1=C2C(=C([N+](=O)[O-])C(=O)c3c(OC)cccc32)C(C(=O)O)=CC1=O gsh prediction

COC1=C2C(=C([N+](=O)[O-])C(=O)c3c(OC)cccc32)C(C(=O)O)=CC1=O protein prediction

COC1=C2C(=C([N+](=O)[O-])C(=O)c3c(OC)cccc32)C(C(=O)O)=CC1=O cyanide prediction

COC1=C2C(=C([N+](=O)[O-])C(=O)c3c(OC)cccc32)C(C(=O)O)=CC1=O dna prediction

Generation 4

Select a metabolite to form the next generation.