Archaetidylethanolamine

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Archaetidylethanolamine Epoxidation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOC(COCC=C(C)CCC=C(C)CCC=C(C)CCC1OC1(C)C)COP(=O)([O-])OCC[NH3+] stable oxygenation prediction

CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOC(COCC=C(C)CCC=C(C)CCC=C(C)CCC1OC1(C)C)COP(=O)([O-])OCC[NH3+] unstable oxygenation prediction

CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOC(COCC=C(C)CCC=C(C)CCC=C(C)CCC1OC1(C)C)COP(=O)([O-])OCC[NH3+] dehydrogenation prediction

CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOC(COCC=C(C)CCC=C(C)CCC=C(C)CCC1OC1(C)C)COP(=O)([O-])OCC[NH3+] reduction prediction

CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOC(COCC=C(C)CCC=C(C)CCC=C(C)CCC1OC1(C)C)COP(=O)([O-])OCC[NH3+] hydrolysis prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CC(=CC=O)CCC=C(C)CCC=C(C)CCC1OC1(C)C Quinonation prediction