Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0BG2A)
DIG Name
Isostearic acid
Synonyms    Click to Show/Hide the Synonyms of This DIG
ISOSTEARIC ACID; Isooctadecanoic acid; 16-METHYLHEPTADECANOIC ACID; 2724-58-5; 30399-84-9; UNII-LZM5XA0ILL; 16-methyl margaric acid; 16-methyl-heptadecanoic acid; LZM5XA0ILL; CHEBI:84896; Prisorine 3509; Heptadecanoic acid, 16-methyl-; (+)-Isostearic acid; EINECS 220-336-3; 16-methylmargaric acid; DSSTox_CID_7963; DSSTox_RID_78624; DSSTox_GSID_27963; SCHEMBL15489; CHEMBL1865303; DTXSID1040790; ZINC4556536; Tox21_302276; LMFA01020014; MFCD00044082; NCGC00164392-01; NCGC00164392-02; NCGC00255115-01; AS-57253; Isostearic acid, >=97% (capillary GC); CAS-30399-84-9; C20356; J-016709; W-109211; Q27158161; UNII-D1CZ545P7Z component XDOFQFKRPWOURC-UHFFFAOYSA-N; UNII-X33R8U0062 component XDOFQFKRPWOURC-UHFFFAOYSA-N
DIG Function
Emulsifying agent; Surfactant
PubChem CID
21859
Formula
C18H36O2
Canonical SMILES
CC(C)CCCCCCCCCCCCCCC(=O)O
InChI
1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)
InChIKey
XDOFQFKRPWOURC-UHFFFAOYSA-N
   Click to Show/Hide the Molecular Data (Structure/Property) of This DIG
Structure
<iframe style="width: 300px; height: 300px;" frameborder="0" src="https://embed.molview.org/v1/?mode=balls&cid=21859"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 284.5 Topological Polar Surface Area 37.3
XlogP 7.2 Complexity 212
Heavy Atom Count 20 Rotatable Bond Count 15
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      G-protein coupled receptor (GPCR)
            DBT Name: Olfactory receptor 51E2 (OR51E2) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity EC50 = 9.8 nM (estimated based on the structural similarity with CHEMBL82293 ) [1]
                    Structural Similarity Tanimoto coefficient = 0.886363636
                    Tested Species Homo sapiens (Human)
                    UniProt ID O51E2_HUMAN
      Other protein families (OPF)
            DBT Name: Epidermal lipid-binding protein (E-FABP) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 1200 nM (estimated based on the structural similarity with CHEMBL82293 ) [2]
                    Structural Similarity Tanimoto coefficient = 0.886363636
                    Tested Species Homo sapiens (Human)
                    UniProt ID FABP5_HUMAN
      Cell line (CELL)
            DBT Name: Lymphoma S49 cells (S49) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity EC50 = 500000 nM (estimated based on the structural similarity with CHEMBL82293 ) [3]
                    Structural Similarity Tanimoto coefficient = 0.886363636
                    Tested Species Mus musculus (Mouse)
                    Cellosaurus ID CVCL_D198
References
1 US patent application no. 20180116992A1, Modulators of Prostate-Specific G-Protein Receptor (PSGR/OR51E2) and Methods of Using Same.
2 Discovery of inhibitors of human adipocyte fatty acid-binding protein, a potential type 2 diabetes target. Bioorg Med Chem Lett. 2004 Sep 6; 14(17):4445-8.
3 2'-O-Acyl-6-thioinosine cyclic 3',5'-phosphates as prodrugs of thioinosinic acid. J Med Chem. 1979 Jul; 22(7):811-5.

If you find any error in data or bug in web service, please kindly report it to Dr. Zhang and Dr. Mou.