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

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

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

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

Generation 4

dna · 0.01

*C1C=C(CC2NC(=O)C(C)=CC3CSC(=N3)C(C)C(O)CC(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)C2=O)C(=O)C(O)=C1O |$DNA;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|