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Trisalicylate-choline

July 24, 2017
Common Name

Trisalicylate-choline Description

Trisalicylate-choline is only found in individuals that have used or taken this drug. It is a non-acetylated salicylate used widely as a nonsteroidal anti-inflammatory drug. Trisalicylate significantly reduces methotrexate renal clearance, displacing methotrexate from protein, increasing the fraction unbound by 28%.(PMID: 1728115 , 1618240 )Trisalicylate-choline inhibits prostaglandin synthesis; acts on the hypothalamus heat-regliating center to reduce fever; blocks the generation of pain implises Structure

MOLSDFPDBSMILESInChI

Synonyms

Value Source TricosalKegg Trisalicylic acid-cholineGenerator TrilisateMeSH TegunorMeSH Choline magnesium trisalicylateMeSH

Chemical Formlia

C26H29MgNO10 Average Molecliar Weight

539.814 Monoisotopic Molecliar Weight

539.164188051 IUPAC Name

magnesium(2+) ion (2-hydroxyethyl)trimethylazanium tris(2-hydroxybenzoate) Traditional Name

magnesium(2+) ion choline trisalicylate CAS Registry Number

Not Available SMILES

[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O

InChI Identifier

InChI=1S/3C7H6O3.C5H14NO.Mg/c3*8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5-7;/h3*1-4,8H,(H,9,10);7H,4-5H2,1-3H3;/q;;;+1;+2/p-3

InChI Key

FQCQGOZEWWPOKI-UHFFFAOYSA-K Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as salicylic acids. These are ortho-hydroxylated benzoic acids. Kingdom

Chemical entities Super Class

Organic compounds Class

Benzenoids Sub Class

Benzene and substituted derivatives Direct Parent

Salicylic acids Alternative Parents

  • Benzoic acids
  • Benzoyl derivatives
  • Phenoxides
  • 1-hydroxy-2-unsubstituted benzenoids
  • 1-hydroxy-4-unsubstituted benzenoids
  • Cholines
  • Vinylogous acids
  • Tetraalkylammonium salts
  • 1,2-aminoalcohols
  • Carboxylic acid salts
  • Monocarboxylic acids and derivatives
  • Carboxylic acids
  • Hydrocarbon derivatives
  • Organic oxides
  • Organic salts
  • Organopnictogen compounds
  • Primary alcohols

    • Substituents

  • Salicylic acid
  • Benzoic acid
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Choline
  • Phenol
  • Phenoxide
  • Tetraalkylammonium salt
  • Vinylogous acid
  • Quaternary ammonium salt
  • 1,2-aminoalcohol
  • Carboxylic acid salt
  • Alkanolamine
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Alcohol
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic salt
  • Primary alcohol
  • Aromatic homomonocyclic compound

    • Molecliar Framework

    Not Available External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Drug

    • Biofunction

    Not Available Application

  • Pharmaceutical

    • Cellliar locations

  • Cytoplasm
  • Membrane

    • Physical Properties State

    Solid Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source logP1.98ChemAxon pKa (Strongest Acidic)2.79ChemAxon pKa (Strongest Basic)-6.3ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count3ChemAxon Hydrogen Donor Count1ChemAxon Polar Surface Area60.36 Å2ChemAxon Rotatable Bond Count5ChemAxon Refractivity46.13 m3·mol-1ChemAxon Polarizability12.38 Å3ChemAxon Number of Rings3ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Not Available Biological Properties Cellliar Locations

  • Cytoplasm
  • Membrane

    • Biofluid Locations

  • Blood
  • Urine

    • Tissue Location

    Not Available Pathways

    Name SMPDB Link KEGG Link Trisalicylate-choline Action PathwaySMP00703Not Available

    Normal Concentrations

    Biofluid Status Value Age Sex Condition Reference Details BloodExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB01401

  • 21059682

    • details UrineExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB01401

  • 21059682

    • details

    Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    DB01401 DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    Not Available KNApSAcK ID

    Not Available Chemspider ID

    10642393 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB15473 Metagene Link

    HMDB15473 METLIN ID

    Not Available PubChem Compound

    54682045 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Talipexole

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. Nadkarni MM, Peller CA, Retig J: Eosinophilic hepatitis after ingestion of choline magnesium trisalicylate. Am J Gastroenterol. 1992 Jan;87(1):151-3. [PubMed:1728115 ]
    2. Tracy TS, Krohn K, Jones DR, Bradley JD, Hall SD, Brater DC: The effects of a salicylate, ibuprofen, and naproxen on the disposition of methotrexate in patients with rheumatoid arthritis. Eur J Clin Pharmacol. 1992;42(2):121-5. [PubMed:1618240 ]

    Enzymes

    General function:
    Involved in peroxidase activity
    Specific function:
    Mediates the formation of prostaglandins from arachidonate. May have a role as a major mediator of inflammation and/or a role for prostanoid signaling in activity-dependent plasticity.
    Gene Name:
    PTGS2
    Uniprot ID:
    P35354
    Molecular weight:
    68995.625
    References
    1. Simon RA: Adverse respiratory reactions to aspirin and nonsteroidal anti-inflammatory drugs. Curr Allergy Asthma Rep. 2004 Jan;4(1):17-24. [PubMed:14680616 ]
    2. Brzozowski T, Konturek PC, Sliwowski Z, Kwiecien S, Drozdowicz D, Pawlik M, Mach K, Konturek SJ, Pawlik WW: Interaction of nonsteroidal anti-inflammatory drugs (NSAID) with Helicobacter pylori in the stomach of humans and experimental animals. J Physiol Pharmacol. 2006 Sep;57 Suppl 3:67-79. [PubMed:17033106 ]
    3. Wang HJ, Liu XJ, Yang KX, Luo FM, Lou JY, Peng ZL: [Effects of nonsteroidal anti-inflammatory drug celecoxib on expression of cyclooxygenase-2 (COX-2) in ovarian carcinoma cell]. Sichuan Da Xue Xue Bao Yi Xue Ban. 2006 Sep;37(5):757-60. [PubMed:17037745 ]
    4. Shen J, Gammon MD, Terry MB, Teitelbaum SL, Neugut AI, Santella RM: Genetic polymorphisms in the cyclooxygenase-2 gene, use of nonsteroidal anti-inflammatory drugs, and breast cancer risk. Breast Cancer Res. 2006;8(6):R71. [PubMed:17181859 ]
    5. Nakano M, Denda N, Matsumoto M, Kawamura M, Kawakubo Y, Hatanaka K, Hiramoto Y, Sato Y, Noshiro M, Harada Y: Interaction between cyclooxygenase (COX)-1- and COX-2-products modulates COX-2 expression in the late phase of acute inflammation. Eur J Pharmacol. 2007 Mar 22;559(2-3):210-8. Epub 2006 Dec 16. [PubMed:17258197 ]
    General function:
    Involved in peroxidase activity
    Specific function:
    May play an important role in regulating or promoting cell proliferation in some normal and neoplastically transformed cells.
    Gene Name:
    PTGS1
    Uniprot ID:
    P23219
    Molecular weight:
    68685.82
    References
    1. Nizankowska E, Dworski R, Soja J, Szczeklik A: Salicylate pre-treatment attenuates intensity of bronchial and nasal symptoms precipitated by aspirin in aspirin-intolerant patients. Clin Exp Allergy. 1990 Nov;20(6):647-52. [PubMed:2083404 ]
    2. Simon RA: Adverse respiratory reactions to aspirin and nonsteroidal anti-inflammatory drugs. Curr Allergy Asthma Rep. 2004 Jan;4(1):17-24. [PubMed:14680616 ]
    3. Schwartz KA: Aspirin resistance: a review of diagnostic methodology, mechanisms, and clinical utility. Adv Clin Chem. 2006;42:81-110. [PubMed:17131625 ]

    PMID: 11931345

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