Apratoxin d

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Apratoxin d N-Dealkylation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCC(C)C1C(=O)NC(CCCO)C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C2=NC(C=C(C)C(=O)NC(Cc3ccc(OC)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)NC(CCCO)C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C23ON2C(C=C(C)C(=O)NC(Cc2ccc(OC)cc2)C(=O)N(C)C(C)C(=O)N1C)CS3 stable oxygenation prediction

CCC(C)C1C(=O)NC(CCCO)C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C23ON2C(C=C(C)C(=O)NC(Cc2ccc(OC)cc2)C(=O)N(C)C(C)C(=O)N1C)CS3 unstable oxygenation prediction

CCC(C)C1C(=O)NC(CCCO)C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C23ON2C(C=C(C)C(=O)NC(Cc2ccc(OC)cc2)C(=O)N(C)C(C)C(=O)N1C)CS3 dehydrogenation prediction

CCC(C)C1C(=O)NC(CCCO)C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C23ON2C(C=C(C)C(=O)NC(Cc2ccc(OC)cc2)C(=O)N(C)C(C)C(=O)N1C)CS3 reduction prediction

CCC(C)C1C(=O)NC(CCCO)C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C23ON2C(C=C(C)C(=O)NC(Cc2ccc(OC)cc2)C(=O)N(C)C(C)C(=O)N1C)CS3 hydrolysis prediction

Generation 3

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCC(C)C1C(=O)NC(CCCO)C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C23ON2C(C=C(C)C(=O)NC(Cc2ccc(OC)cc2)C(=O)N(C)C(C)C(=O)N1C)CS3=O UGT Conjugation prediction

Generation 4

glucuronidation · 0.47

*OC1CC(C)CC(C(C)CC(C)(C)C)OC(=O)C(CCCO)NC(=O)C(C(C)CC)N(C)C(=O)C(C)N(C)C(=O)C(Cc2ccc(OC)cc2)NC(=O)C(C)=CC2CS(=O)C3(ON23)C1C |$GlcA;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|