Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0E8TN)
DIG Name
Sodium stearate
Synonyms    Click to Show/Hide the Synonyms of This DIG
SODIUM STEARATE; 822-16-2; Sodium octadecanoate; Octadecanoic acid, sodium salt; Stearates; Stearic acid, sodium salt; Prodhygine; Flexichem B; Stearic acid sodium salt; Bonderlube 235; UNII-QU7E2XA9TG; MFCD00036404; sodium;octadecanoate; Sodium stearate [NF]; QU7E2XA9TG; Octadecanoic acid, sodium salt (1:1); Sodium stearate (NF); Sodium stearate (a mixture of stearate and palmitate); Sodiumstearate; Sodium stearate, pure; HSDB 5759; EINECS 212-490-5; AI3-19808; PubChem12866; ACMC-209pno; Rashayan Sodium Stearate; SCHEMBL5773; C18H35NaO2; Octadecanoic acid sodium salt; CHEMBL1906423; DTXSID9027318; CHEBI:132109; ANW-37522; AKOS028109686; MCULE-2987899692; NCGC00164255-01; AS-15926; R390; AK01050749; S0081; D05875; A806549; A840275; Q420066; UNII-07RIK6QMEW component RYYKJJJTJZKILX-UHFFFAOYSA-M; UNII-0B312121CX component RYYKJJJTJZKILX-UHFFFAOYSA-M; UNII-6NAB04XUFO component RYYKJJJTJZKILX-UHFFFAOYSA-M; UNII-6YLY96TQL6 component RYYKJJJTJZKILX-UHFFFAOYSA-M; UNII-FCZ5MH785I component RYYKJJJTJZKILX-UHFFFAOYSA-M; UNII-R1TQH25F4I component RYYKJJJTJZKILX-UHFFFAOYSA-M; UNII-RG2300Y7M3 component RYYKJJJTJZKILX-UHFFFAOYSA-M; UNII-S0A6004K3Z component RYYKJJJTJZKILX-UHFFFAOYSA-M
DIG Function
Emulsifying agent; Gelling agent; Glidant; Modified-release agent; Stiffening agent; lubricant
PubChem CID
2724691
Formula
C18H35NaO2
Canonical SMILES
CCCCCCCCCCCCCCCCCC(=O)[O-].[Na+]
InChI
1S/C18H36O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);/q;+1/p-1
InChIKey
RYYKJJJTJZKILX-UHFFFAOYSA-M
   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=2724691"></iframe>
3D MOL is not available 2D MOL
Physicochemical Properties Molecular Weight 306.5 Topological Polar Surface Area 40.1
XlogP N.A. Complexity 207
Heavy Atom Count 21 Rotatable Bond Count 16
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2
Full List of Active Pharmaceutical Ingredients (APIs) Co-administrated with This DIG
       ICD Disease Classification 11 Circulatory system disease Click to Show/Hide
Enalapril
 API Info
Essential hypertension [ICD-11: BA00]
 [1]
       ICD Disease Classification 12 Respiratory system disease Click to Show/Hide
Loratadine
 API Info
Allergic rhinitis [ICD-11: CA08]
 [2]
       ICD Disease Classification 13 Digestive system disease Click to Show/Hide
Omeprazole
 API Info
Gastro-oesophageal reflux disease [ICD-11: DA22]
 [3]
Esomeprazole
 API Info
Duodenal ulcer [ICD-11: DA63]
 [4]
       ICD Disease Classification 15 Musculoskeletal/connective-tissue disease Click to Show/Hide
Meloxicam
 API Info
Rheumatoid arthritis [ICD-11: FA20]
 [5]
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 = 20892.96 nM (estimated based on the structural similarity with CHEMBL4281719 ) [6]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    UniProt ID FFAR1_HUMAN
            DBT Name: Free fatty acid receptor 3 (FFAR3) 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 = 100000 nM (estimated based on the structural similarity with CHEMBL3925414 ) [7]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Rattus norvegicus (Rat)
                    UniProt ID FFAR3_RAT
            DBT Name: Free fatty acid receptor 4 (FFAR4) 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 = 1698.24 nM (estimated based on the structural similarity with CHEMBL4281719 ) [6]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    UniProt ID FFAR4_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 = 1700 nM (estimated based on the structural similarity with CHEMBL107874 ) [8]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    UniProt ID GPR84_HUMAN
      Oxidoreductase (ORase)
            DBT Name: Prostaglandin G/H synthase 1 (COX-1) 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 > 500000 nM (estimated based on the structural similarity with CHEMBL460025 ) [9]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Bos taurus (Bovine)
                    UniProt ID PGH1_BOVIN
            DBT Name: Prostaglandin G/H synthase 2 (COX-2) 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 > 500000 nM (estimated based on the structural similarity with CHEMBL460025 ) [9]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Ovis aries (Sheep)
                    UniProt ID PGH2_SHEEP
      Hydrolase (HDase)
            DBT Name: Vaccinia H1 phosphatase (VHR) 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 > 100000 nM (estimated based on the structural similarity with CHEMBL1917282 ) [10]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    UniProt ID DUS3_HUMAN
      Potential-driven transporter (PDT)
            DBT Name: Organic anion transporter 6 (OAT6) 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 Ki = 8128.31 nM (estimated based on the structural similarity with CHEMBL320358 ) [11]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Mus musculus (Mouse)
                    UniProt ID S22AK_MOUSE
            DBT Name: Organic anion transporter 1 (OAT1) 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 Ki = 33884.42 nM (estimated based on the structural similarity with CHEMBL1162491 ) [11]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Mus musculus (Mouse)
                    UniProt ID S22A6_MOUSE
      Transmembrane channel/porin (TC/P)
            DBT Name: Vanilloid receptor 2 (TrpV2) 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 > 10000 nM (estimated based on the structural similarity with CHEMBL1173381 ) [12]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Rattus norvegicus (Rat)
                    UniProt ID TRPV2_RAT
      Nuclear receptor (NR)
            DBT Name: PPAR-alpha (PPARA) 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 = 30000 nM (estimated based on the structural similarity with CHEMBL1173381 ) [13]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    UniProt ID PPARA_HUMAN
            DBT Name: PPAR-delta (PPARD) 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 = 30000 nM (estimated based on the structural similarity with CHEMBL1173381 ) [13]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    UniProt ID PPARD_HUMAN
            DBT Name: PPAR-gamma (PPARG) 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 = 30000 nM (estimated based on the structural similarity with CHEMBL1173381 ) [13]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    UniProt ID PPARG_HUMAN
      Cell line (CELL)
            DBT Name: Microglial BV-2 cells (BV-2) 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 > 100000 nM (estimated based on the structural similarity with CHEMBL464787 ) [14]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Mus musculus (Mouse)
                    Cellosaurus ID CVCL_0182
References
1 FDA label for approved enalapril from the official website of the U.S. Food and Drug Administration.
2 FDA label for approved loratadine from the official website of the U.S. Food and Drug Administration.
3 FDA label for approved omeprazole from the official website of the U.S. Food and Drug Administration.
4 FDA label for approved esomeprazole from the official website of the U.S. Food and Drug Administration.
5 FDA label for approved meloxicam from the official website of the U.S. Food and Drug Administration.
6 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.
7 WO patent application no. 2001061359A2, NOVEL ASSAY.
8 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.
9 Cox-2 inhibitory effects of naturally occurring and modified fatty acids. J Nat Prod. 2001 Jun; 64(6):745-9.
10 Fatty acids as natural specific inhibitors of the proto-oncogenic protein Shp2. Bioorg Med Chem Lett. 2011 Nov 15; 21(22):6833-7.
11 Structural variation governs substrate specificity for organic anion transporter (OAT) homologs. Potential remote sensing by OAT family members. J Biol Chem. 2007 Aug 17; 282(33):23841-53.
12 Elongation of the Hydrophobic Chain as a Molecular Switch: Discovery of Capsaicin Derivatives and Endogenous Lipids as Potent Transient Receptor Potential Vanilloid Channel 2 Antagonists. J Med Chem. 2018 Sep 27; 61(18):8255-8281.
13 Molecular properties of fatty acids related to PPAR binding and metabolic diseases. Med Chem Res (2013) 22:3126-3133.
14 Natural neuro-inflammatory inhibitors from Caragana turfanensis. Bioorg Med Chem Lett. 2017 Oct 15; 27(20):4765-4769.

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