Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E05YRY)
DIG Name
Maltol
Synonyms    Click to Show/Hide the Synonyms of This DIG
MALTOL; 118-71-8; 3-Hydroxy-2-methyl-4-pyrone; 3-Hydroxy-2-methyl-4H-pyran-4-one; Larixinic acid; Talmon; Palatone; Vetol; Larixic acid; Corps praline; 4H-Pyran-4-one, 3-hydroxy-2-methyl-; 2-Methyl pyromeconic acid; 3-hydroxy-2-methylpyran-4-one; Veltol; 2-Methyl-3-hydroxy-4-pyrone; 2-Methyl-3-hydroxypyrone; Maltol (natural); 3-Hydroxy-2-methyl-gamma-pyrone; 2-Methyl-3-oxy-gamma-pyrone; 2-Methylpyromeconic acid; 3-Hydroxy-2-methylpyrone; 3-Hydroxy-2-methyl-pyran-4-one; MFCD00006578; FEMA No. 2656; 3-Hydroxy-2-methyl-4-pyranone; NSC 2829; UNII-3A9RD92BS4; 2-methyl-3-hydroxy-4-pyranone; CHEBI:69438; NSC2829; 3-Hydroxy-2-methyl-1,4-pyrone; 3-Hydroxy-2-methyl-.gamma.-pyrone; MLS000069412; 3A9RD92BS4; NSC-2829; 3-Hydroxy-2-methyl-4-pyrone, 99%; 5-Hydroxy-6-methyl-4H-pyran-4-one; NSC-404458; E636; SMR000059093; DSSTox_CID_5523; DSSTox_RID_77818; DSSTox_GSID_25523; WLN: T6O DVJ B1 CQ; CAS-118-71-8; Maltol [NF]; CCRIS 3467; EINECS 204-271-8; BRN 0112169; Methylmaltol; methyl maltol; Laricinic acid; AI3-18547; NATURAL MALTOL; Spectrum_001419; ACMC-1BSCT; Opera_ID_338; SpecPlus_000443; Spectrum2_001795; Spectrum3_001351; Spectrum4_001871; Spectrum5_000462; bmse000538; Maltol, analytical standard; SCHEMBL4815; 3-Hydroxy-2-pyran-4-one; BSPBio_003161; KBioGR_002365; KBioSS_001899; SPECTRUM310025; 5-18-01-00114 (Beilstein Handbook Reference); MLS001424145; MLS002415738; 3-Hydroxy-2-methyl-g-pyrone; CHEMBL31422; DivK1c_006539; 3-hydroxy-2-methylpyr-4-one; SPBio_001749; QSPL 180; DTXSID0025523; 2-Methyl-3-oxy-.gamma.-pyrone; 3-hydroxy-2-methyl-4-oxopyrane; 3-hydroxyl-2-methyl-4-pyranone; FEMA 2656; HSDB 8320; KBio1_001483; KBio2_001899; KBio2_004467; KBio2_007035; KBio3_002381; XPCTZQVDEJYUGT-UHFFFAOYSA-; 2-methyl-3-oxidanyl-pyran-4-one; 3-hydroxy-2-methyl-gamma -pyrone; HMS2052K09; HMS3394K09; KUC106764N; ZINC164488; STR01642; Tox21_202215; Tox21_300118; ANW-17159; BBL011669; BDBM50227434; CCG-38443; Maltol, natural, >=98.5%, FG; NSC404458; s4940; SBB055954; STK801686; 2-methyl-3-hydroxy-4H-pyran-4-one; Maltol, >=99.0%, FCC, FG; AKOS005607790; 3-Hydroxy-2-Methyl-4-pyrone, natural; CS-W013504; HY-W012788; MCULE-2376032845; NC00350; NE10448; PS-4578; SDCCGMLS-0066563.P001; Maltol (3-Hydroxy-2-methyl-4-pyrone); 4-(a-d-Glucopyranosido)-a-glucopyranose; NCGC00091223-01; NCGC00091223-02; NCGC00091223-03; NCGC00091223-04; NCGC00091223-05; NCGC00178231-01; NCGC00254046-01; NCGC00259764-01; BP-11468; KSC-11-228-8; N095; NCI60_002320; SY011358; DB-002512; AM20080119; FT-0615804; M0673; Maltol solution, 1 wt. % in benzyl alcohol; ST50330599; C11918; 45190-EP2295424A1; 45190-EP2311821A1; A804081; Q420648; SR-01000712383; SR-01000712383-3; W-108539; BRD-K40619305-001-12-1; Z1868163292; Maltol, United States Pharmacopeia (USP) Reference Standard
DIG Function
Flavoring agent
PubChem CID
8369
Formula
C6H6O3
Canonical SMILES
CC1=C(C(=O)C=CO1)O
InChI
1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
InChIKey
XPCTZQVDEJYUGT-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=8369"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 126.11 Topological Polar Surface Area 46.5
XlogP 0.4 Complexity 200
Heavy Atom Count 9 Rotatable Bond Count 0
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Full List of Active Pharmaceutical Ingredients (APIs) Co-administrated with This DIG
       ICD Disease Classification 15 Musculoskeletal/connective-tissue disease Click to Show/Hide
Prednisone
 API Info
Rheumatoid arthritis [ICD-11: FA20]
 [1]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Lyase/isomerase/ligase (L/I/G)
            DBT Name: Lactoylglutathione lyase (GLO1) 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 = 223872.11 nM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID LGUL_HUMAN
References
1 FDA label for approved prednisone from the official website of the U.S. Food and Drug Administration.
2 The hypothetical active site lattice. An approach to modelling active sites from data on inhibitor molecules. J Med Chem. 1988 Jul; 31(7):1396-406.

If you find any error in data or bug in web service, please kindly report it to Dr. Zhang and Dr. Mou.