Apratoxin d

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Apratoxin d N-Dealkylation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCC(C)C1C(=O)NCCCC(=O)C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C2=NC(C=C(C)C(=O)NC(Cc3ccc(OC)cc3)C(=O)N(C)C(C)C(=O)N1C)CS2 Epoxidation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCC(C)C1C(=O)NCCCC(=O)C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C2=NC(CS2)C2OC2(C)C(=O)NC(Cc2ccc(OC)cc2)C(=O)N(C)C(C)C(=O)N1C stable oxygenation prediction

CCC(C)C1C(=O)NCCCC(=O)C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C2=NC(CS2)C2OC2(C)C(=O)NC(Cc2ccc(OC)cc2)C(=O)N(C)C(C)C(=O)N1C unstable oxygenation prediction

CCC(C)C1C(=O)NCCCC(=O)C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C2=NC(CS2)C2OC2(C)C(=O)NC(Cc2ccc(OC)cc2)C(=O)N(C)C(C)C(=O)N1C dehydrogenation prediction

CCC(C)C1C(=O)NCCCC(=O)C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C2=NC(CS2)C2OC2(C)C(=O)NC(Cc2ccc(OC)cc2)C(=O)N(C)C(C)C(=O)N1C reduction prediction

CCC(C)C1C(=O)NCCCC(=O)C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C2=NC(CS2)C2OC2(C)C(=O)NC(Cc2ccc(OC)cc2)C(=O)N(C)C(C)C(=O)N1C hydrolysis prediction

Generation 3

Select a metabolite to form the next generation.

Showing 5 of 258 metabolites