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 gsh prediction

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

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

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

Generation 2

cyanide · 0.03

*C1CCC(C=O)=CC(OC(=O)c2cc3c(c4c2c([N+](=O)[O-])cc2c(OC)cccc24)OCO3)CC(C)=CCCC1(C)O |$CN;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|