Apratoxin d

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Apratoxin d Quinonation 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(C=C3C=CC(OC)=CC3=O)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)C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C2=NC(C=C(C)C(=O)NC(C=C3C=CC(OC)=CC3=O)C(=O)N(C)C(C)C(=O)N1C)CS2 stable oxygenation prediction

CCC(C)C1C(=O)NC(CCC=O)C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C2=NC(C=C(C)C(=O)NC(C=C3C=CC(OC)=CC3=O)C(=O)N(C)C(C)C(=O)N1C)CS2 unstable oxygenation prediction

CCC(C)C1C(=O)NC(CCC=O)C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C2=NC(C=C(C)C(=O)NC(C=C3C=CC(OC)=CC3=O)C(=O)N(C)C(C)C(=O)N1C)CS2 dehydrogenation prediction

CCC(C)C1C(=O)NC(CCC=O)C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C2=NC(C=C(C)C(=O)NC(C=C3C=CC(OC)=CC3=O)C(=O)N(C)C(C)C(=O)N1C)CS2 reduction prediction

CCC(C)C1C(=O)NC(CCC=O)C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C2=NC(C=C(C)C(=O)NC(C=C3C=CC(OC)=CC3=O)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)C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C2=NC(C=C(C)C(=O)NC(C=C3C=CC(OC)=CC3=O)C(=O)N(C)C(C)C(=O)N1C)C[S+]2[O-] UGT Conjugation prediction

Generation 4

glucuronidation · 0.95

*OC1CC(C)CC(C(C)CC(C)(C)C)OC(=O)C(CCC=O)NC(=O)C(C(C)CC)N(C)C(=O)C(C)N(C)C(=O)C(C=C2C=CC(OC)=CC2=O)NC(=O)C(C)=CC2C[S+]([O-])C(=N2)C1C |$GlcA;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|