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Dukunolide D

Common Name

Dukunolide D Description

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

MOLSDFPDBSMILESInChI

Structure for HMDB35732 (Dukunolide D)

Synonyms

Value Source (+)-Dukunolide DHMDB 1,1'-Dimethyl-2,2'-oxydiethyl dibenzoateHMDB Dipropylene glycol dibenzoateHMDB Oxydipropane-1,2-diyl dibenzoateHMDB Propanol, oxybis-, dibenzoateHMDB

Chemical Formlia

C26H28O8 Average Molecliar Weight

468.4957 Monoisotopic Molecliar Weight

468.178417872 IUPAC Name

17-(furan-3-yl)-2,10-dihydroxy-3,8,8,16-tetramethyl-4,18-dioxapentacyclo[10.7.1.0²,¹⁰.0³,⁷.0¹⁶,²⁰]icosa-1(20),12-diene-5,9,19-trione Traditional Name

17-(furan-3-yl)-2,10-dihydroxy-3,8,8,16-tetramethyl-4,18-dioxapentacyclo[10.7.1.0²,¹⁰.0³,⁷.0¹⁶,²⁰]icosa-1(20),12-diene-5,9,19-trione CAS Registry Number

101560-02-5 SMILES

CC12OC(=O)CC1C(C)(C)C(=O)C1(O)CC3=CCCC4(C)C(OC(=O)C(=C34)C21O)C1=COC=C1

InChI Identifier

InChI=1S/C26H28O8/c1-22(2)15-10-16(27)34-24(15,4)26(31)18-17-13(11-25(26,30)21(22)29)6-5-8-23(17,3)19(33-20(18)28)14-7-9-32-12-14/h6-7,9,12,15,19,30-31H,5,8,10-11H2,1-4H3

InChI Key

WUQGZJQZKDLECQ-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds 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

Organic compounds Super Class

Organoheterocyclic compounds Class

Naphthopyrans Sub Class

Not Available Direct Parent

Naphthopyrans Alternative Parents

  • Naphthofurans
  • Naphthalenes
  • Dihydropyranones
  • Cyclohexanones
  • Gamma butyrolactones
  • Dicarboxylic acids and derivatives
  • Tertiary alcohols
  • Oxolanes
  • Heteroaromatic compounds
  • Furans
  • Enoate esters
  • Cyclic alcohols and derivatives
  • 1,2-diols
  • Oxacyclic compounds
  • Hydrocarbon derivatives

    • Substituents

  • Naphthopyran
  • Naphthofuran
  • Naphthalene
  • Dihydropyranone
  • Cyclohexanone
  • Pyran
  • Gamma butyrolactone
  • Dicarboxylic acid or derivatives
  • Heteroaromatic compound
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tertiary alcohol
  • Oxolane
  • Furan
  • Cyclic alcohol
  • Lactone
  • Ketone
  • Carboxylic acid ester
  • 1,2-diol
  • Oxacycle
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • 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 Point295.5 – 298 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.14 mg/mLALOGPS logP2.34ALOGPS logP2.2ChemAxon logS-3.5ALOGPS pKa (Strongest Acidic)11.38ChemAxon pKa (Strongest Basic)-3.2ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count5ChemAxon Hydrogen Donor Count2ChemAxon Polar Surface Area123.27 Å2ChemAxon Rotatable Bond Count1ChemAxon Refractivity118.16 m3·mol-1ChemAxon Polarizability47.29 Å3ChemAxon Number of Rings6ChemAxon 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

    FDB014460 KNApSAcK ID

    C00035090 Chemspider ID

    Not Available KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB35732 Metagene Link

    HMDB35732 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Mirogabalin

    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: 8602240