Apratoxin d

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Apratoxin d Epoxidation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCC(C)C1C(=O)N2CCCC2C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C23ON2C(C=C(C)C(=O)NC(Cc2ccc(OC)cc2)C(=O)N(C)C(C)C(=O)N1C)CS3 N-Dealkylation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCC(C)C1C(=O)NC(CCC(=O)O)C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C23ON2C(C=C(C)C(=O)NC(Cc2ccc(OC)cc2)C(=O)N(C)C(C)C(=O)N1C)CS3 Quinonation prediction

Generation 3

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCC(C)C1C(=O)NC(CCC(=O)O)C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C23ON2C(C=C(C)C(=O)NC(C=C2C=CC(=O)C=C2)C(=O)N(C)C(C)C(=O)N1C)CS3 stable oxygenation prediction

CCC(C)C1C(=O)NC(CCC(=O)O)C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C23ON2C(C=C(C)C(=O)NC(C=C2C=CC(=O)C=C2)C(=O)N(C)C(C)C(=O)N1C)CS3 unstable oxygenation prediction

CCC(C)C1C(=O)NC(CCC(=O)O)C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C23ON2C(C=C(C)C(=O)NC(C=C2C=CC(=O)C=C2)C(=O)N(C)C(C)C(=O)N1C)CS3 dehydrogenation prediction

CCC(C)C1C(=O)NC(CCC(=O)O)C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C23ON2C(C=C(C)C(=O)NC(C=C2C=CC(=O)C=C2)C(=O)N(C)C(C)C(=O)N1C)CS3 reduction prediction

CCC(C)C1C(=O)NC(CCC(=O)O)C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C23ON2C(C=C(C)C(=O)NC(C=C2C=CC(=O)C=C2)C(=O)N(C)C(C)C(=O)N1C)CS3 hydrolysis prediction

Generation 4

Select a metabolite to form the next generation.

Showing 5 of 253 metabolites