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Dukunolide E

Common Name

Dukunolide E Description

Dukunolide F is found in fruits. Dukunolide F is a constituent of Lansium domesticum (langsat).Dukunolide E belongs to the family of Diterpene Lactones. These are diterpenes containing a lactone moeity. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB35733 (Dukunolide E)

Synonyms

Not Available Chemical Formlia

C26H28O9 Average Molecliar Weight

484.4951 Monoisotopic Molecliar Weight

484.173332494 IUPAC Name

15-(furan-3-yl)-3,11-dihydroxy-5,5,10,16-tetramethyl-9,14,20-trioxahexacyclo[10.8.1.0¹,¹⁹.0³,¹¹.0⁶,¹⁰.0¹⁶,²¹]henicos-12(21)-ene-4,8,13-trione Traditional Name

15-(furan-3-yl)-3,11-dihydroxy-5,5,10,16-tetramethyl-9,14,20-trioxahexacyclo[10.8.1.0¹,¹⁹.0³,¹¹.0⁶,¹⁰.0¹⁶,²¹]henicos-12(21)-ene-4,8,13-trione CAS Registry Number

101559-97-1 SMILES

CC12OC(=O)CC1C(C)(C)C(=O)C1(O)CC34OC3CCC3(C)C(OC(=O)C(=C43)C21O)C1=COC=C1

InChI Identifier

InChI=1S/C26H28O9/c1-21(2)13-9-15(27)35-23(13,4)26(31)16-17-22(3,18(33-19(16)28)12-6-8-32-10-12)7-5-14-24(17,34-14)11-25(26,30)20(21)29/h6,8,10,13-14,18,30-31H,5,7,9,11H2,1-4H3

InChI Key

HQKQACOUFFEUAD-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as naphthopyrans. These are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Kingdom

Chemical entities Super Class

Organic compounds Class

Organoheterocyclic compounds Sub Class

Naphthopyrans Direct Parent

Naphthopyrans Alternative Parents

  • Naphthofurans
  • Naphthalenes
  • Dihydropyranones
  • Oxepanes
  • Gamma butyrolactones
  • Dicarboxylic acids and derivatives
  • Tertiary alcohols
  • Tetrahydrofurans
  • Heteroaromatic compounds
  • Furans
  • Enoate esters
  • Ketones
  • 1,2-diols
  • Cyclic alcohols and derivatives
  • Epoxides
  • Dialkyl ethers
  • Oxacyclic compounds
  • Organic oxides
  • Hydrocarbon derivatives

    • Substituents

  • Naphthopyran
  • Naphthofuran
  • Naphthalene
  • Dihydropyranone
  • Oxepane
  • Dicarboxylic acid or derivatives
  • Pyran
  • Gamma butyrolactone
  • Cyclic alcohol
  • Heteroaromatic compound
  • Furan
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tetrahydrofuran
  • Tertiary alcohol
  • 1,2-diol
  • Carboxylic acid ester
  • Ketone
  • Lactone
  • Ether
  • Oxirane
  • Dialkyl ether
  • Carboxylic acid derivative
  • Oxacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound

    • Molecliar Framework

    Aromatic heteropolycyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
  • Nutrient

    • Application

  • Nutrient
  • Stabilizers
  • Surfactants and Emlisifiers

    • Cellliar locations

  • Cytoplasm
  • Extracellliar
  • Membrane

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point270 – 272 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.37 mg/mLALOGPS logP1.67ALOGPS logP1.46ChemAxon logS-3.1ALOGPS pKa (Strongest Acidic)11.38ChemAxon pKa (Strongest Basic)-3.2ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count6ChemAxon Hydrogen Donor Count2ChemAxon Polar Surface Area135.8 Å2ChemAxon Rotatable Bond Count1ChemAxon Refractivity116.65 m3·mol-1ChemAxon Polarizability47.6 Å3ChemAxon Number of Rings7ChemAxon 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

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB014782 KNApSAcK ID

    Not Available Chemspider ID

    Not Available KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB35733 Metagene Link

    HMDB35733 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Pirmenol (hydrochloride)

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 21914809