Posted inUncategorized

Patchoulenone

Common Name

Patcholienone Description

Patcholienone is found in root vegetables. Patcholienone is a constituent of Cyperus rotundus (nutgrass).Patcholienone belongs to the family of Sesquiterpenes. These are terpenes with three consecutive isoprene units. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB35747 (Patcholienone)

Synonyms

Value Source 4-Patcholien-6-oneHMDB 8-OxocypereneHMDB NarucinoneHMDB

Chemical Formlia

C15H22O Average Molecliar Weight

218.3346 Monoisotopic Molecliar Weight

218.167065326 IUPAC Name

4,10,11,11-tetramethyltricyclo[5.3.1.0¹,⁵]undec-4-en-6-one Traditional Name

4,10,11,11-tetramethyltricyclo[5.3.1.0¹,⁵]undec-4-en-6-one CAS Registry Number

5986-54-9 SMILES

CC1CCC2C(=O)C3=C(C)CCC13C2(C)C

InChI Identifier

InChI=1S/C15H22O/c1-9-7-8-15-10(2)5-6-11(14(15,3)4)13(16)12(9)15/h10-11H,5-8H2,1-4H3

InChI Key

JAWSHISYWRRQQQ-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Kingdom

Chemical entities Super Class

Organic compounds Class

Lipids and lipid-like moleclies Sub Class

Prenol lipids Direct Parent

Sesquiterpenoids Alternative Parents

  • Ketones
  • Organic oxides
  • Hydrocarbon derivatives

    • Substituents

  • Patcholiane sesquiterpenoid
  • Sesquiterpenoid
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound

    • Molecliar Framework

    Aliphatic homopolycyclic 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

  • Extracellliar
  • Membrane

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point52.5 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.1 mg/mLALOGPS logP3.84ALOGPS logP3.65ChemAxon logS-3.3ALOGPS pKa (Strongest Basic)-5ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count1ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area17.07 Å2ChemAxon Rotatable Bond Count0ChemAxon Refractivity66.15 m3·mol-1ChemAxon Polarizability25.7 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

  • 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

    FDB014477 KNApSAcK ID

    C00021287 Chemspider ID

    4478514 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB35747 Metagene Link

    HMDB35747 METLIN ID

    Not Available PubChem Compound

    5320424 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Naquotinib (mesylate)

    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: 6449757