Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0E2WT)
DIG Name
Gentisic acid
Synonyms    Click to Show/Hide the Synonyms of This DIG
2,5-DIHYDROXYBENZOIC ACID; gentisic acid; 490-79-9; Benzoic acid, 2,5-dihydroxy-; Hydroquinonecarboxylic acid; Gentisate; 5-Hydroxysalicylic acid; Gensigen; Gensigon; 2,5-Dioxybenzoic acid; 2,5-Dhba; Gentisinic acid; Salicylic acid, 5-hydroxy-; Kyselina gentisinova; Gentisinate; UNII-VP36V95O3T; MFCD00002460; NSC 27224; Kyselina 2,5-dihydroxybenzoova; 3,6-dihydroxybenzoic acid; 2,5-Dihydroxy benzoic acid; CHEMBL1461; VP36V95O3T; CHEBI:17189; BENZOIC ACID,2,5-DIHYDROXY; Gentinatre; Gentalpin; Gentasol; Gentidol; Gentisan; Gentisod; Legential; Nagentis; Casate; Gabail; Nagent; Carboxyhydroquinone; Casate sodium; Gensalate sodium; Sodium-Gent; WLN: QVR BQ EQ; GENTISATE SODIUM; 2,5-Dihydroxybenzoic acid, 99%; Acido gentisico; Acide gentisique; Acidum gentisicum; Kyselina gentisinova [Czech]; NSC8512; Acide gentisique [INN-French]; Acido gentisico [INN-Spanish]; Acidum gentisicum [INN-Latin]; Gentisic acid [INN]; EINECS 207-718-5; Acido 2,5-diidrossibenzoico [Italian]; BRN 2209119; Kyselina 2,5-dihydroxybenzoova [Czech]; Acido 2,5-diidrossibenzoico; AI3-60431; Dihydroxybenzoicacid; GTQ; 2,5-Dioxybenzoate; GENOP; 5-hydroxy-Salicylate; 3,6-Dihydroxybenzoate; Gentisinic acid polymer; PubChem14414; Spectrum_001241; 2,5dihydroxybenzoic acid; 5-hydroxy-Salicylic acid; Spectrum2_000773; Spectrum3_001326; Spectrum4_001821; Spectrum5_000581; ACMC-1AP4E; 2,5,dihydroxybenzoic acid; bmse000326; SCHEMBL3690; 2,5-dihydroxy-benzoic acid; 2,5-Dihydroxybenzoate, VI; NCIOpen2_000913; Oprea1_039290; BSPBio_003051; KBioGR_002487; KBioSS_001721; 4-10-00-01441 (Beilstein Handbook Reference); MLS002207134; DivK1c_000538; SPBio_000846; ZINC1507; DTXSID4060078; HMS501K20; KBio1_000538; KBio2_001721; KBio2_004289; KBio2_006857; KBio3_002271; NINDS_000538; 2,5-Dihydroxybenzoic acid, 98%; AMY18270; NSC27224; NSC49098; ANW-30725; BBL013232; BDBM50335808; CCG-40154; NSC-27224; NSC-49098; s3799; SBB058777; STK426343; AKOS003267857; AS04641; CS-W001179; HY-W001179; MCULE-7171470745; PS-6232; VZ22769; IDI1_000538; NCGC00178325-01; AC-23625; AK-49825; SMR000393742; SY014321; gentisic acid (2,5-dihydroxybenzoic acid); DB-051598; D0569; D2933; FT-0610382; FT-0667079; ST50824443; EN300-81715; 2,5-Dihydroxybenzoic acid, analytical standard; C00628; K-9198; AE-562/40605400; Q417831; Resorcyllic acid, alphaodium 2,5-dihydroxybenzoate; W-106033; 26A2CD0F-7EBD-431F-8BDA-168766205AE1; Z275164274; 2,5-Dihydroxybenzoic acid, matrix substance for MALDI-MS, >99.0% (HPLC); 2,5-Dihydroxybenzoic acid, matrix substance for MALDI-MS, >=99.5% (HPLC), Ultra pure
DIG Function
Antioxidant
PubChem CID
3469
Formula
C7H6O4
Canonical SMILES
C1=CC(=C(C=C1O)C(=O)O)O
InChI
1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
InChIKey
WXTMDXOMEHJXQO-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=3469"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 154.12 Topological Polar Surface Area 77.8
XlogP 1.6 Complexity 157
Heavy Atom Count 11 Rotatable Bond Count 1
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 4
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Oxidoreductase (ORase)
            DBT Name: Arachidonate 5-lipoxygenase (ALOX5) 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 = 75000 nM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID LOX5_HUMAN
            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 Ki = 18 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID PGH1_HUMAN
            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 Ki = 5.8 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID PGH2_HUMAN
      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 for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 > 100000 nM (tested by experiment) [3]
                    Tested Species Homo sapiens (Human)
                    UniProt ID PTN1_HUMAN
      Lyase/isomerase/ligase (L/I/G)
            DBT Name: Carbonic anhydrase I (CA1) 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 = 4200 nM (tested by experiment) [4]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CAH1_HUMAN
            DBT Name: Carbonic anhydrase II (CA2) 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 = 4100 nM (tested by experiment) [4]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CAH2_HUMAN
            DBT Name: Carbonic anhydrase IX (CA9) 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 = 6600 nM (tested by experiment) [4]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CAH9_HUMAN
            DBT Name: Carbonic anhydrase VII (CA7) 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 = 68000 nM (tested by experiment) [4]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CAH7_HUMAN
            DBT Name: Carbonic anhydrase XII (CA12) 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 = 7300 nM (tested by experiment) [4]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CAH12_HUMAN
            DBT Name: Carbonic anhydrase XIV (CA14) 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 = 67000 nM (tested by experiment) [4]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CAH14_HUMAN
References
1 Identifying chelators for metalloprotein inhibitors using a fragment-based approach. J Med Chem. 2011 Jan 27; 54(2):591-602.
2 The activities of drug inactive ingredients on biological targets. Science. 2020 Jul 24;369(6502):403-413.
3 Click to a focused library of benzyl 6-triazolo(hydroxy)benzoic glucosides: novel construction of PTP1B inhibitors on a sugar scaffold. Eur J Med Chem. 2011 Sep; 46(9):4212-8.
4 Mono-/dihydroxybenzoic acid esters and phenol pyridinium derivatives as inhibitors of the mammalian carbonic anhydrase isoforms I, II, VII, IX, XII and XIV. Bioorg Med Chem. 2013 Mar 15; 21(6):1564-9.

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