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)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(Cc3ccc(OC)cc3)C(=O)N(C)C(C)C(=O)N1C)CS2 Quinonation prediction

Generation 2

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(CC3=CC(=O)C(=O)C=C3)C(=O)N(C)C(C)C(=O)N1C)CS2 gsh prediction

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(CC3=CC(=O)C(=O)C=C3)C(=O)N(C)C(C)C(=O)N1C)CS2 protein prediction

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(CC3=CC(=O)C(=O)C=C3)C(=O)N(C)C(C)C(=O)N1C)CS2 cyanide prediction

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(CC3=CC(=O)C(=O)C=C3)C(=O)N(C)C(C)C(=O)N1C)CS2 dna prediction

Generation 3

glutathionation · 0.01

*C1C=C(O)C(=O)C=C1CC1NC(=O)C(C)=CC2CSC(=N2)C(C)C(O)CC(C)CC(C(C)CC(C)(C)C)OC(=O)C(O)CCCNC(=O)C(C(C)CC)N(C)C(=O)C(C)N(C)C1=O |$GSH;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|