Apratoxin d

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Apratoxin d stable oxygenation prediction

Apratoxin d unstable oxygenation prediction

Apratoxin d dehydrogenation prediction

Apratoxin d reduction prediction

Apratoxin d hydrolysis 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(Cc3ccc(O)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)N2CCCC2C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C2=NC(C=C(C)C(=O)NC(CC34C=CC(O)=CC3O4)C(=O)N(C)C(C)C(=O)N1C)CS2 N-Dealkylation prediction

Generation 3

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(CC34C=CC(O)=CC3O4)C(=O)N(C)C(C)C(=O)N1C)CS2 UGT Conjugation prediction

Generation 4

glucuronidation · 0.09

*OC1CCCNC(=O)C(C(C)CC)N(C)C(=O)C(C)N(C)C(=O)C(CC23C=CC(O)=CC2O3)NC(=O)C(C)=CC2CSC(=N2)C(C)C(O)CC(C)CC(C(C)CC(C)(C)C)OC1=O |$GlcA;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|