Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E03UQX)
DIG Name
Hydroxystearic acid
Synonyms    Click to Show/Hide the Synonyms of This DIG
2-Hydroxyoctadecanoic acid; 2-Hydroxystearic acid; alpha-Hydroxystearic acid; 1330-70-7; 629-22-1; Hydroxystearic acid; a-hydroxystearic acid; 2-hydroxy-octadecanoic acid; DL-alpha-Hydroxystearic acid; Octadecanoic acid, 2-hydroxy-; DL-2-hydroxy stearic acid; .alpha.-Hydroxystearic acid; alpha-hydroxyoctadecanoic acid; MFCD00046526; 2-Hydroxystearate; alpha-hydroxystearate; alpha-hydroxyoctadecanoate; D-2-Hydroxyoctadecanoic acid; a-Hydroxystearate; DL-A-HYDROXYSTEARIC ACID; a-Hydroxystearicacid; a-Hydroxyoctadecanoate; dl-2-hydroxystearic acid; a-Hydroxyoctadecanoic acid; SCHEMBL16112; 2-Hydroxyoctadecanoic acid #; NSC907; CHEMBL4562220; CHEBI:19660; DTXSID90938984; NSC-907; 6040AA; ANW-73494; LMFA02000120; AKOS015856254; DL-alpha-Hydroxystearic acid, >=99%; DS-2681; AK-58004; DB-007246; FT-0633521; Q27109238
DIG Function
Other agent
PubChem CID
69417
Formula
C18H36O3
Canonical SMILES
CCCCCCCCCCCCCCCCC(C(=O)O)O
InChI
1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)
InChIKey
KIHBGTRZFAVZRV-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=69417"></iframe>
3D MOL is not available 2D MOL
Physicochemical Properties Molecular Weight 300.5 Topological Polar Surface Area 57.5
XlogP 7.5 Complexity 229
Heavy Atom Count 21 Rotatable Bond Count 16
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 3
Full List of Active Pharmaceutical Ingredients (APIs) Co-administrated with This DIG
       ICD Disease Classification 01 Infectious/parasitic disease Click to Show/Hide
Metronidazole
 API Info
Amebiasis [ICD-11: 1A36]
 [1]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      G-protein coupled receptor (GPCR)
            DBT Name: Free fatty acid receptor 1 (FFAR1) 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 = 6760.83 nM (estimated based on the structural similarity with CHEMBL4278254 ) [2]
                    Structural Similarity Tanimoto coefficient = 0.958333333
                    Tested Species Homo sapiens (Human)
                    UniProt ID FFAR1_HUMAN
            DBT Name: GPCR84 receptor (GPR84) 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 = 3860 nM (estimated based on the structural similarity with CHEMBL2004471 ) [3]
                    Structural Similarity Tanimoto coefficient = 0.958333333
                    Tested Species Homo sapiens (Human)
                    UniProt ID GPR84_HUMAN
References
1 FDA label for approved metronidazole from the official website of the U.S. Food and Drug Administration.
2 Succinct synthesis of saturated hydroxy fatty acids and in vitro evaluation of all hydroxylauric acids on FFA1, FFA4 and GPR84. Med Chem Comm. 2017; 8:1360-1365.
3 An Agonist Radioligand for the Proinflammatory Lipid-Activated G Protein-Coupled Receptor GPR84 Providing Structural Insights. J Med Chem. 2020 Mar 12; 63(5):2391-2410.

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