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=CC4OC4(OC)C=C3)C(=O)N(C)C(C)C(=O)N1C)CS2 stable oxygenation prediction

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=CC4OC4(OC)C=C3)C(=O)N(C)C(C)C(=O)N1C)CS2 unstable oxygenation prediction

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=CC4OC4(OC)C=C3)C(=O)N(C)C(C)C(=O)N1C)CS2 dehydrogenation prediction

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=CC4OC4(OC)C=C3)C(=O)N(C)C(C)C(=O)N1C)CS2 reduction prediction

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=CC4OC4(OC)C=C3)C(=O)N(C)C(C)C(=O)N1C)CS2 hydrolysis prediction

Generation 2

sulfur oxidation · 0.24

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=CC4OC4(OC)C=C3)C(=O)N(C)C(C)C(=O)N1C)C[S+]2[O-]