Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E01VZR)
DIG Name
Calcium ascorbate anhydrous
Synonyms    Click to Show/Hide the Synonyms of This DIG
CALCIUM ASCORBATE; Ascorbic acid calcium salt; Hemicalcium ascorbate; Calcium ascorbate anhydrous; UNII-J96U0ZD4Y6; L-Ascorbic acid, calcium salt (2:1); J96U0ZD4Y6; 5743-27-1; Calci-C; Calcium L-ascorbate; CCRIS 7671; HSDB 255; EINECS 227-261-5; Ascorbic acid calcium; Calcium Ascorbate (TN); CHEMBL2146095; DTXSID40110036; L-Ascorbic acid calcium salt (2:1); DB14483; D07575
DIG Function
Antioxidant
PubChem CID
54740489
Formula
C12H14CaO12
Canonical SMILES
C([C@@H]([C@@H]1C(=C(C(=O)O1)[O-])O)O)O.C([C@@H]([C@@H]1C(=C(C(=O)O1)[O-])O)O)O.[Ca+2]
InChI
1S/2C6H8O6.Ca/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5,7-10H,1H2;/q;;+2/p-2/t2*2-,5+;/m00./s1
InChIKey
BLORRZQTHNGFTI-ZZMNMWMASA-L
   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=54740489"></iframe>
3D MOL is not available 2D MOL
Physicochemical Properties Molecular Weight 390.31 Topological Polar Surface Area 220
XlogP N.A. Complexity 232
Heavy Atom Count 25 Rotatable Bond Count 4
Hydrogen Bond Donor Count 6 Hydrogen Bond Acceptor Count 12
Full List of Active Pharmaceutical Ingredients (APIs) Co-administrated with This DIG
       ICD Disease Classification 05 Endocrine/nutritional/metabolic disease Click to Show/Hide
Simvastatin
 API Info
Dyslipidaemia [ICD-11: 5C81]
 [1]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      G-protein coupled receptor (GPCR)
            DBT Name: Alpha-2B adrenoceptor (ADA2B) 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 = 0.5 nM (estimated based on the structural similarity with CHEMBL196 ) [2]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    UniProt ID ADA2B_HUMAN
      Oxidoreductase (ORase)
            DBT Name: Catalase (CAT) 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 = 1.37 ug.mL-1 (estimated based on the structural similarity with CHEMBL196 ) [3]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Rattus norvegicus (Rat)
                    UniProt ID CATA_RAT
            DBT Name: Tyrosinase (TYR) 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 = 32500 nM (estimated based on the structural similarity with CHEMBL196 ) [4]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    UniProt ID TYRO_HUMAN
      Other protein families (OPF)
            DBT Name: Albumin (ALB) 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 = 155380 nM (estimated based on the structural similarity with CHEMBL196 ) [5]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Bos taurus (Bovine)
                    UniProt ID ALBU_BOVIN
      Cell line (CELL)
            DBT Name: Lung cancer A-549 cells (A-549) 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 CHEMBL196 ) [6]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0023
            DBT Name: Ductal cancer CFPAC-1 cells (CFPAC-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 CHEMBL196 ) [6]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_1119
            DBT Name: Colon cancer HCT-116 cells (HCT-116) 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 CHEMBL196 ) [6]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0291
            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 CHEMBL196 ) [6]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0027
            DBT Name: Foreskin HFF fibroblasts (HFF) 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 CHEMBL196 ) [6]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_XB54
            DBT Name: Leukemia HL-60 cells (HL-60) 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 = 10 nM (estimated based on the structural similarity with CHEMBL196 ) [7]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0002
            DBT Name: Breast cancer MCF7 cells (MCF7) 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 CHEMBL196 ) [6]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0031
            DBT Name: Colon cancer SW620 cells (SW620) 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 CHEMBL196 ) [6]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0547
References
1 FDA label for approved simvastatin from the official website of the U.S. Food and Drug Administration.
2 (-)-Dibromophakellin: an alpha2B adrenoceptor agonist isolated from the Australian marine sponge, Acanthella costata. Bioorg Med Chem. 2009 Mar 15; 17(6):2497-500.
3 Synthesis, spectral characterization and biological evaluation of phosphorylated derivatives of galanthamine. Eur J Med Chem. 2010 Jan; 45(1):203-9.
4 Effect of the tyrosinase inhibitor (S)-N-trans-feruloyloctopamine from garlic skin on tyrosinase gene expression and melanine accumulation in melanoma cells. Bioorg Med Chem Lett. 2015 Apr 1; 25(7):1476-8.
5 Antidiabetic potential of phytochemicals isolated from the stem bark of Myristica fatua Houtt. var. magnifica (Bedd.) Sinclair. Bioorg Med Chem. 2018 Jul 23; 26(12):3461-3467.
6 Antitumor and antiviral activities of 4-substituted 1,2,3-triazolyl-2,3-dibenzyl-L-ascorbic acid derivatives. Eur J Med Chem. 2019 Dec 15; 184:111739.
7 Scuteflorins A and B, dihydropyranocoumarins from Scutellaria lateriflora. J Nat Prod. 2009 Jun; 72(6):983-7.

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