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)C2=NC(C=C(C)C(=O)NC(CC3=CC=C(OC)C4OC34)C(=O)N(C)C(C)C(=O)N1C)CS2 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)C2=NC(C=C(C)C(=O)NC(CC3=CC=C(OC)C4OC34)C(=O)N(C)C(C)C(=O)N1C)CS2 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)C2=NC(C=C(C)C(=O)NC(CC3=CC=C(OC)C4OC34)C(=O)N(C)C(C)C(=O)N1C)CS2 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)C2=NC(C=C(C)C(=O)NC(CC3=CC=C(OC)C4OC34)C(=O)N(C)C(C)C(=O)N1C)CS2 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)C2=NC(C=C(C)C(=O)NC(CC3=CC=C(OC)C4OC34)C(=O)N(C)C(C)C(=O)N1C)CS2 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)C2=NC(C=C(C)C(=O)NC(CC3=CC=C(OC)C4OC34)C(=O)N(C)C(C)C(=O)N1C)CS2 hydrolysis 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)C(S)=NC(C=O)C=C(C)C(=O)NC(CC2=CC=C(OC)C3OC23)C(=O)N(C)C(C)C(=O)N1C gsh prediction

CCC(C)C1C(=O)NC(CCC(=O)O)C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C(S)=NC(C=O)C=C(C)C(=O)NC(CC2=CC=C(OC)C3OC23)C(=O)N(C)C(C)C(=O)N1C protein prediction

CCC(C)C1C(=O)NC(CCC(=O)O)C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C(S)=NC(C=O)C=C(C)C(=O)NC(CC2=CC=C(OC)C3OC23)C(=O)N(C)C(C)C(=O)N1C cyanide prediction

CCC(C)C1C(=O)NC(CCC(=O)O)C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C(S)=NC(C=O)C=C(C)C(=O)NC(CC2=CC=C(OC)C3OC23)C(=O)N(C)C(C)C(=O)N1C dna prediction

Generation 4

Select a metabolite to form the next generation.

Showing 5 of 18 metabolites