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 Quinonation 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(C=C2C=CC(=O)C=C2)C(=O)N(C)C(C)C(=O)N1C)CS3 gsh 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(C=C2C=CC(=O)C=C2)C(=O)N(C)C(C)C(=O)N1C)CS3 protein 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(C=C2C=CC(=O)C=C2)C(=O)N(C)C(C)C(=O)N1C)CS3 cyanide 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(C=C2C=CC(=O)C=C2)C(=O)N(C)C(C)C(=O)N1C)CS3 dna prediction

Generation 4

cyanide · 0.00

*C1C(C)=C(O)NC(C=C2C=CC(=O)C=C2)C(=O)N(C)C(C)C(=O)N(C)C(C(C)CC)C(=O)NC(CCCO)C(=O)OC(C(C)CC(C)(C)C)CC(C)CC(O)C(C)C23ON2C1CS3 |$CN;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|