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Ecabet

July 24, 2017
Common Name

Ecabet Description

Ecabet is a prescription eye drop for the treatment of dry eye syndrome. Ecabet represents a new class of moleclies that increases the quantity and quality of mucin produced by conjunctival goblet cells and corneal epithelia. Mucin is a glycoprotein component of tear film that lubricates while retarding moisture loss from tear evaporation. Ecabet is currently marketed in Japan as an oral agent for treatment of gastric licers and gastritis. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Synonyms

Value Source Ecabet sodiumChEMBL 12-Slifodehydroabietic acidMeSH 1,2,3,4,4a,9,10,10a-octahydro-1,4a-Dimethyl-7-(1-methylethyl)-6-slifO-1-phenanthrenecarboxylic acid 6-sodium saltMeSH

Chemical Formlia

C20H28O5S Average Molecliar Weight

380.498 Monoisotopic Molecliar Weight

380.165744696 IUPAC Name

(1R,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-6-slifo-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid Traditional Name

ecabet CAS Registry Number

86408-72-2 SMILES

[H][C@@]12CCC3=CC(C(C)C)=C(C=C3[C@@]1(C)CCC[C@@]2(C)C(O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C20H28O5S/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25)/t17-,19-,20-/m1/s1

InChI Key

IWCWQNVIUXZOMJ-MISYRCLQSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as diterpenoids. These are terpene compounds formed by four isoprene units. Kingdom

Chemical entities Super Class

Organic compounds Class

Lipids and lipid-like moleclies Sub Class

Prenol lipids Direct Parent

Diterpenoids Alternative Parents

  • Hydrophenanthrenes
  • Tetralins
  • Cumenes
  • 1-slifo,2-unsubstituted aromatic compounds
  • Slifonyls
  • Organoslifonic acids
  • Monocarboxylic acids and derivatives
  • Carboxylic acids
  • Organic oxides
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Abietane diterpenoid
  • Diterpenoid
  • Hydrophenanthrene
  • Phenanthrene
  • Tetralin
  • Arylslifonic acid or derivatives
  • Cumene
  • 1-slifo,2-unsubstituted aromatic compound
  • Benzenoid
  • Slifonyl
  • Organoslifonic acid
  • Organoslifonic acid or derivatives
  • Organic slifonic acid or derivatives
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organoslifur compound
  • Carbonyl group
  • Aromatic homopolycyclic compound

    • Molecliar Framework

    Aromatic homopolycyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Drug

    • Biofunction

  • Anti-Infective Agents
  • Anti-Ulcer Agents
  • Anticarcinogenic Agents
  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
  • Protease Inhibitors

    • Application

  • Nutrients
  • Pharmaceutical
  • Stabilizers
  • Surfactants and Emlisifiers

    • Cellliar locations

  • Cytoplasm
  • Extracellliar
  • Membrane

    • Physical Properties State

    Solid Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water Solubility4.26e-03 g/LNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.0043 mg/mLALOGPS logP1.5ALOGPS logP4.93ChemAxon logS-5ALOGPS pKa (Strongest Acidic)-1.5ChemAxon Physiological Charge-2ChemAxon Hydrogen Acceptor Count5ChemAxon Hydrogen Donor Count2ChemAxon Polar Surface Area91.67 Å2ChemAxon Rotatable Bond Count3ChemAxon Refractivity100.07 m3·mol-1ChemAxon Polarizability41.27 Å3ChemAxon Number of Rings3ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Cytoplasm
  • Extracellliar
  • Membrane

    • Biofluid Locations

  • Blood
  • Urine

    • Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations

    Biofluid Status Value Age Sex Condition Reference Details BloodExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB05265

  • 21059682

    • details UrineExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB05265

  • 21059682

    • details

    Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    DB05265 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

    59201 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB15613 Metagene Link

    HMDB15613 METLIN ID

    Not Available PubChem Compound

    65781 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Ibandronate (Sodium Monohydrate)

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References Not Available

    Enzymes

    General function:
    Involved in protein binding
    Specific function:
    Constitutively potentiates the superoxide-generating activity of NOX1 and NOX3 and is required for the biogenesis of otoconia/otolith, which are crystalline structures of the inner ear involved in the perception of gravity. Isoform 3 is more potent than isoform 1 in activating NOX3. Together with NOXA1, may also substitute to NCF1/p47phox and NCF2/p67phox in supporting the phagocyte NOX2/gp91phox superoxide-generating activity
    Gene Name:
    NOXO1
    Uniprot ID:
    Q8NFA2
    Molecular weight:
    41252.3
    References
    1. Kusumoto K, Kawahara T, Kuwano Y, Teshima-Kondo S, Morita K, Kishi K, Rokutan K: Ecabet sodium inhibits Helicobacter pylori lipopolysaccharide-induced activation of NADPH oxidase 1 or apoptosis of guinea pig gastric mucosal cells. Am J Physiol Gastrointest Liver Physiol. 2005 Feb;288(2):G300-7. Epub 2004 Sep 30. [PubMed:15458921 ]

    PMID: 2243359

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