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6-O-Methylarmillaridin

Common Name

6-O-Methylarmillaridin Description

6-O-Methylarmillaridin is found in mushrooms. 6-O-Methylarmillaridin is a metabolite of Armillaria mellea (honey mushroom) 6-O-Methylarmillaridin belongs to the family of Melleolides and Analogues. These are compounds whose structure is characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB35690 (6-O-Methylarmillaridin)

Synonyms

Value Source 4-O-MethylarmillaridinHMDB

Chemical Formlia

C25H31ClO6 Average Molecliar Weight

462.963 Monoisotopic Molecliar Weight

462.180916431 IUPAC Name

3-formyl-2a-methoxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate Traditional Name

3-formyl-2a-methoxy-6,6,7b-trimethyl-1H,2H,4aH,5H,7H,7aH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate CAS Registry Number

126006-70-0 SMILES

COC1=C(Cl)C(C)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4C=C(C=O)C23OC)C(O)=C1

InChI Identifier

InChI=1S/C25H31ClO6/c1-13-20(17(28)8-18(30-5)21(13)26)22(29)32-19-11-24(4)16-10-23(2,3)9-14(16)7-15(12-27)25(19,24)31-6/h7-8,12,14,16,19,28H,9-11H2,1-6H3

InChI Key

OFHJKWNSOIQOPB-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as melleolides and analogues. These are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety. Kingdom

Chemical entities Super Class

Organic compounds Class

Lipids and lipid-like moleclies Sub Class

Prenol lipids Direct Parent

Melleolides and analogues Alternative Parents

  • o-Hydroxybenzoic acid esters
  • P-methoxybenzoic acids and derivatives
  • 3-halobenzoic acids and derivatives
  • Methoxyphenols
  • Salicylic acid and derivatives
  • Anisoles
  • Benzoyl derivatives
  • Meta cresols
  • Methoxybenzenes
  • P-chlorophenols
  • Phenoxy compounds
  • Alkyl aryl ethers
  • Chlorobenzenes
  • Toluenes
  • 1-hydroxy-2-unsubstituted benzenoids
  • Aryl chlorides
  • Vinylogous acids
  • Carboxylic acid esters
  • Dialkyl ethers
  • Monocarboxylic acids and derivatives
  • Aldehydes
  • Hydrocarbon derivatives
  • Organic oxides
  • Organochlorides

    • Substituents

  • Melleolide-skeleton
  • O-hydroxybenzoic acid ester
  • P-methoxybenzoic acid or derivatives
  • Methoxyphenol
  • Benzoate ester
  • Salicylic acid or derivatives
  • 3-halobenzoic acid or derivatives
  • Halobenzoic acid or derivatives
  • Benzoic acid or derivatives
  • Benzoyl
  • 4-halophenol
  • Phenoxy compound
  • M-cresol
  • Anisole
  • 4-chlorophenol
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Chlorobenzene
  • Halobenzene
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Aryl halide
  • Monocyclic benzene moiety
  • Aryl chloride
  • Benzenoid
  • Vinylogous acid
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Dialkyl ether
  • Aldehyde
  • Organohalogen compound
  • Organochloride
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Aromatic homopolycyclic compound

    • Molecliar Framework

    Aromatic 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 Point132 – 136 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.0016 mg/mLALOGPS logP5.15ALOGPS logP5.5ChemAxon logS-5.5ALOGPS pKa (Strongest Acidic)9.33ChemAxon pKa (Strongest Basic)-4.1ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count5ChemAxon Hydrogen Donor Count1ChemAxon Polar Surface Area82.06 Å2ChemAxon Rotatable Bond Count6ChemAxon Refractivity122.09 m3·mol-1ChemAxon Polarizability49.4 Å3ChemAxon Number of Rings4ChemAxon 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

    FDB014407 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

    HMDB35690 Metagene Link

    HMDB35690 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Beclabuvir

    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: 11343704