Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E07ITM)
DIG Name
Sodium desoxycholate
Synonyms    Click to Show/Hide the Synonyms of This DIG
Sodium deoxycholate; Deoxycholic acid sodium salt; 302-95-4; Sodium desoxycholate; Deoxycholate sodium; Desoxycholate sodium; Sodium 7-deoxycholate; Deoxycholic acid, sodium salt; UNII-436LS6U35Y; 7-Deoxycholic acid sodium salt; CHEBI:9177; 3-alpha,12-alpha-Dihydroxy-5-beta-cholan-24-oic acid sodium salt; 436LS6U35Y; MFCD00064139; NCGC00091038-01; ATX 101; Cholan-24-oic acid, 3,12-dihydroxy-, monosodium salt, (3a,5b,12a)-; 3,12-Dihydroxy-cholan-24-oic acid monosodium salt, (3-alpha,5-beta,12-alpha)- (9CI); DSSTox_CID_13389; DSSTox_RID_79069; DSSTox_GSID_33389; Sodium deoxycholic acid; Na-Desoxycholat; Na-Desoxycholat [German]; Sodiumdeoxycholate; CAS-302-95-4; sodium (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate; CCRIS 655; Deoxycholic acid sodium salt monohydrate; Desoxycholic acid sodium salt; EINECS 206-132-7; sodium (3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oate; Dihydroxy 3-12 cholanate de Na [French]; Dihydroxy 3-12 cholanate de Na; (4R)-4-((1S,2S,11S,16S,5R,7R,10R,14R,15R)-5,16-dihydroxy-2,15-dimethyltetracyc lo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoic acid, sodium salt; Natrium-3-alpha,12-alpha-dihydroxycholanat [German]; deoxycholic acid sodium; Sodium 3-alpha,12-alpha-dihydroxy-5-beta-cholan-24-oate; Natrium-3-alpha,12-alpha-dihydroxycholanat; 145224-92-6; SCHEMBL37482; MLS002695906; 3alpha,12alpha-Dihydroxy-5beta-cholanic acid sodium salt; CHEMBL1365278; DTXSID5033389; HY-N0593A; Cholan-24-oic acid, 3,12-dihydroxy-, sodium salt (1:1), (3alpha,5beta,12alpha)-; Deoxycholic acid sodium salt hydrate; Tox21_111066; Tox21_200896; 5-beta-Cholan-24-oic acid, 3-alpha,12-alpha-dihydroxy-, sodium salt; SBB057910; AKOS002391107; AKOS017345123; CS-8046; Cholan-24-oic acid, 3,12-dihydroxy-, monosodium salt, (3alpha,5beta,12alpha)-; NCGC00258450-01; AC-24206; BP-31018; O134; SMR001562102; Sodium deoxycholate, >=97% (titration); ST51007214; C11171; 68512-EP2275413A1; 68512-EP2308855A1; Deoxycholic acid sodium salt, for electrophoresis; Q-200935; Q25474151; Sodium 3-??,12-??-dihydroxy-5-??-cholan-24-oate; sodium 3alpha,12alpha-dihydroxy-5beta-cholan-24-oate; Sodium deoxycholate, Vetec(TM) reagent grade, >=97%; Sodium deoxycholate, BioXtra, >=98.0% (dry matter, NT); Cholan-24-oic acid, 3,12-dihydroxy-, monosodium salt, (3-alpha,5-beta,12-alpha)- (9CI); Sodium deoxycholate, Suitable for manufacturing of diagnostic kits and reagents; Sodium deoxycholate, PharmaGrade, Manufactured under appropriate controls for use as a raw material in pharma or biopharmaceutical production; sodium;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
DIG Function
Antioxidant; Surfactant
PubChem CID
23668196
Formula
C24H39NaO4
Canonical SMILES
C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
InChI
1S/C24H40O4.Na/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1
InChIKey
FHHPUSMSKHSNKW-SMOYURAASA-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=23668196"></iframe>
3D MOL is not available 2D MOL
Physicochemical Properties Molecular Weight 414.6 Topological Polar Surface Area 80.6
XlogP N.A. Complexity 612
Heavy Atom Count 29 Rotatable Bond Count 4
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 4
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      G-protein coupled receptor (GPCR)
            DBT Name: GPCR19 receptor (GPBAR1) 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 = 4390 nM (estimated based on the structural similarity with CHEMBL3391714 ) [1]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    UniProt ID GPBAR_HUMAN
      Oxidoreductase (ORase)
            DBT Name: Albendazole monooxygenase (CYP3A4) 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 = 13 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CP3A4_HUMAN
            DBT Name: Cytochrome P450 2C9 (CYP2C9) 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 = 118 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CP2C9_HUMAN
            DBT Name: Mephenytoin 4-hydroxylase (CYP2C19) 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 = 359.7 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CP2CJ_HUMAN
            DBT Name: Debrisoquine 4-hydroxylase (CYP2D6) 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 = 120.1 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CP2D6_HUMAN
            DBT Name: Cytochrome P450 3A5 (CYP3A5) 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 = 224.7 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CP3A5_HUMAN
      Nuclear receptor (NR)
            DBT Name: Farnesoid X-activated receptor (NR1H4) 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 = 45000 nM (estimated based on the structural similarity with CHEMBL406393 ) [3]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    UniProt ID NR1H4_HUMAN
            DBT Name: Vitamin D3 receptor (VDR) 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 > 50000 nM (estimated based on the structural similarity with CHEMBL406393 ) [4]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    UniProt ID VDR_HUMAN
      Cell line (CELL)
            DBT Name: Colon cancer Caco-2 cells (Caco-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 = 80300 nM (estimated based on the structural similarity with CHEMBL514674 ) [5]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0025
            DBT Name: Hepatoblastoma HepG2 cells (HepG2) 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 CHEMBL406393 ) [6]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0027
            DBT Name: Duodenal cancer HuTu80 cells (HuTu80) 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 = 82900 nM (estimated based on the structural similarity with CHEMBL406393 ) [6]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_1301
            DBT Name: Cervical cancer KB-3-1 cells (KB-3-1) 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 > 100000 nM (estimated based on the structural similarity with CHEMBL406393 ) [6]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_2088
References
1 Novel potent and selective bile acid derivatives as TGR5 agonists: biological screening, structure-activity relationships, and molecular modeling studies. J Med Chem. 2008 Mar 27; 51(6):1831-41.
2 Mediation of in vitro cytochrome p450 activity by common pharmaceutical excipients. Mol Pharm. 2013 Jul 1;10(7):2739-48.
3 Synthesis, physicochemical properties, and biological activity of bile acids 3-glucuronides: Novel insights into bile acid signalling and detoxification. Eur J Med Chem. 2018 Jan 20; 144:349-358.
4 Synthesis and evaluation of vitamin D receptor-mediated activities of cholesterol and vitamin D metabolites. Eur J Med Chem. 2016 Feb 15; 109:238-46.
5 New highly toxic bile acids derived from deoxycholic acid, chenodeoxycholic acid and lithocholic acid. Bioorg Med Chem. 2014 Jan 1; 22(1):256-68.
6 Novel derivatives of deoxycholic acid bearing aliphatic or cyclic diamine moieties at the C-3 position: Synthesis and evaluation of anti-proliferative activity. Bioorg Med Chem Lett. 2017 Aug 15; 27(16):3755-3759.

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