compound 6d [PMID: 7966163]   Click here for help

GtoPdb Ligand ID: 3086

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 13
Hydrogen bond donors 5
Rotatable bonds 26
Topological polar surface area 206.35
Molecular weight 734.39
XLogP 7.08
No. Lipinski's rules broken 3
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Canonical SMILES CCCCCCCCCCCCCCOC1C(O)C2(OC1(C(=O)O)C(O)(C(=O)O)C(O2)C(=O)O)CCC(=C)C(C(Cc1ccccc1)C)OC(=O)C
Isomeric SMILES CCCCCCCCCCCCCCO[C@@H]1[C@@H](O)C2(OC1(C(=O)O)C(O)(C(=O)O)C(O2)C(=O)O)CCC(=C)[C@H]([C@@H](Cc1ccccc1)C)OC(=O)C
InChI InChI=1S/C39H58O13/c1-5-6-7-8-9-10-11-12-13-14-15-19-24-49-32-31(41)37(51-33(34(42)43)38(48,35(44)45)39(32,52-37)36(46)47)23-22-26(2)30(50-28(4)40)27(3)25-29-20-17-16-18-21-29/h16-18,20-21,27,30-33,41,48H,2,5-15,19,22-25H2,1,3-4H3,(H,42,43)(H,44,45)(H,46,47)/t27-,30-,31-,32-,33?,37?,38?,39?/m1/s1
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
squalene synthase Rn Inhibitor Inhibition 10.1 pIC50 - 1
pIC50 10.1 (IC50 9x10-11 M) [1]
Description: Tested for inhibition against squalene synthase enzyme in rat liver
Conditions: Substrate concentration: 5µM FPP