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

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[SH]2O N-Dealkylation 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)C2=NC(C=C(C)C(=O)NC(CC3=CC4OC4(OC)C=C3)C(=O)N(C)C(C)C(=O)N1C)C[SH]2O UGT Conjugation prediction

Generation 4

glucuronidation · 0.09

*OC(=O)CCC1NC(=O)C(C(C)CC)N(C)C(=O)C(C)N(C)C(=O)C(CC2=CC3OC3(OC)C=C2)NC(=O)C(C)=CC2C[SH](O)C(=N2)C(C)C(O)CC(C)CC(C(C)CC(C)(C)C)OC1=O |$GlcA;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|