Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E07NIW)
DIG Name
Carminic acid
Synonyms    Click to Show/Hide the Synonyms of This DIG
CARMINIC ACID; Natural red 4; 1260-17-9; Carmine; Coccinellin; Cochineal extract; Cochineal tincture; Cochineal; Sanred 1; Coccus cacti extract; CI Natural Red 4; Sun Red 1; Sun Red No. 1; C.I. Natural red 4; UNII-CID8Z8N95N; 3,5,6,8-Tetrahydroxy-1-methyl-9,10-dioxo-7-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-9,10-dihydroanthracene-2-carboxylic acid; MFCD00167028; C.I. 75470; CID8Z8N95N; 2-Anthracenecarboxylic acid, 7-beta-D-glucopyranosyl-9,10-dihydro-3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-; San-Ei Gen San Red 1; Carmine Red; DSSTox_CID_2817; Carminic acid, 70-90%; DSSTox_RID_76743; DSSTox_RID_81084; DSSTox_GSID_22817; DSSTox_GSID_45735; 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid; 1390-65-4; E 120; E120; (1S)-1,5-anhydro-1-(7-carboxy-1,3,4,6-tetrahydroxy-8-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl)-D-glucitol; CAS-1260-17-9; CAS-1343-78-8; E 120 (dye); CCRIS 1397; HSDB 912; NSC 6196; EINECS 215-023-3; Carminic acid, primary pharmaceutical reference standard; NSC 326224; CHEBI:78310; CI 75470; AI3-18242; NCGC00091708-04; C22H20O13; Carminic acid (E120); 2-Anthroic acid, 7-D-glucopyrosyl-9,10-dihydro-3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-; 7-D-Glucopyranosyl-9,10-dihydro-3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-2-anthroic acid; 7beta-D-Glucopyranosyl-9,10-dihydro-3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-2-anthracenecarboxylic acid; MLS002472940; Carminic acid, puriss., 95%; CHEMBL263094; SCHEMBL1808534; DTXSID9022817; Carminic acid, analytical standard; HMS2205G17; CARMINIC ACID (NATURAL DYE); Tox21_111163; Tox21_201979; Tox21_300294; ANW-70755; ZINC28095922; AKOS015894273; Tox21_111163_1; NCGC00247988-01; NCGC00247988-02; NCGC00247988-03; NCGC00254004-01; NCGC00259528-01; O078; SMR001397048; Q416860; W-108224; Carminic acid (E120) 100 microg/mL in Acetonitrile:Methanol
DIG Function
Colorant
PubChem CID
10255083
Formula
C22H20O13
Canonical SMILES
CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21+/m1/s1
InChIKey
DGQLVPJVXFOQEV-JNVSTXMASA-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=10255083"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 492.4 Topological Polar Surface Area 243
XlogP 0.5 Complexity 864
Heavy Atom Count 35 Rotatable Bond Count 3
Hydrogen Bond Donor Count 9 Hydrogen Bond Acceptor Count 13
Full List of Active Pharmaceutical Ingredients (APIs) Co-administrated with This DIG
       ICD Disease Classification 01 Infectious/parasitic disease Click to Show/Hide
Azithromycin
 API Info
Congenital syphilis [ICD-11: 1A60]
 [1]
       ICD Disease Classification 02 Benign/in-situ/malignant neoplasm Click to Show/Hide
Midostaurin
 API Info
Mastocytosis [ICD-11: 2A21]
 [2]
       ICD Disease Classification 08 Nervous system disease Click to Show/Hide
Ropinirole
 API Info
Parkinsonism [ICD-11: 8A00]
 [3]
       ICD Disease Classification 13 Digestive system disease Click to Show/Hide
Omeprazole
 API Info
Gastro-oesophageal reflux disease [ICD-11: DA22]
 [4]
Esomeprazole
 API Info
Duodenal ulcer [ICD-11: DA63]
 [5]
       ICD Disease Classification 15 Musculoskeletal/connective-tissue disease Click to Show/Hide
Metaxalone
 API Info
Myalgia [ICD-11: FB56]
 [6]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Hydrolase (HDase)
            DBT Name: Protein-tyrosine phosphatase 1B (PTPN1) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment (1) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 26000 nM (estimated based on the structural similarity with CHEMBL1366408 ) [7]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    UniProt ID PTN1_HUMAN
               Experiment (2) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 15000 nM (estimated based on the structural similarity with CHEMBL1366408 ) [7]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Saccharomyces cerevisiae (Yeast)
                    UniProt ID PTP1_YEAST
References
1 FDA label for approved azithromycin from the official website of the U.S. Food and Drug Administration.
2 FDA label for approved midostaurin from the official website of the U.S. Food and Drug Administration.
3 FDA label for approved ropinirole from the official website of the U.S. Food and Drug Administration.
4 FDA label for approved omeprazole from the official website of the U.S. Food and Drug Administration.
5 FDA label for approved esomeprazole from the official website of the U.S. Food and Drug Administration.
6 FDA label for approved metaxalone from the official website of the U.S. Food and Drug Administration.
7 Evans Blue and other dyes as protein tyrosine phosphatase inhibitors. Bioorg Med Chem Lett. 2004 Apr 19; 14(8):1923-6.

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