5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone

By Reverse transcriptase July 21, 2017

Common Name

5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone Description

5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone is found in herbs and spices. 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone is isolated from Alpinia officinarum (lesser galangal) 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone belongs to the family of Methoxyphenols and Derivatives. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB29524 (5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone)

Synonyms

Value Source 5-Hydroxy-7-(4'-hydroxy-3'-methoxyphenyl)-1-phenyl-3-heptanoneMeSH HPH CPDMeSH

Chemical Formlia

C₂₀H₂₄O₄ Average Molecliar Weight

328.4022 Monoisotopic Molecliar Weight

328.167459256 IUPAC Name

5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one Traditional Name

5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one CAS Registry Number

79559-61-8 SMILES

COC1=C(O)C=CC(CCC(O)CC(=O)CCC2=CC=CC=C2)=C1

InChI Identifier

InChI=1S/C20H24O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,18,22-23H,7-8,10-11,14H2,1H3

InChI Key

JHJPDDBIHSFERA-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. Kingdom

Chemical entities Super Class

Organic compounds Class

Phenylpropanoids and polyketides Sub Class

Diarylheptanoids Direct Parent

Linear diarylheptanoids Alternative Parents

Methoxyphenols

Fatty alcohols

Phenoxy compounds

Methoxybenzenes

Anisoles

Alkyl aryl ethers

1-hydroxy-2-unsubstituted benzenoids

Beta-hydroxy ketones

Secondary alcohols

Organic oxides

Hydrocarbon derivatives

Substituents

Linear 1,7-diphenylheptane skeleton

Methoxyphenol

Fatty alcohol

Phenoxy compound

Anisole

Methoxybenzene

Phenol ether

1-hydroxy-2-unsubstituted benzenoid

Alkyl aryl ether

Phenol

Monocyclic benzene moiety

Fatty acyl

Benzenoid

Beta-hydroxy ketone

Ketone

Secondary alcohol

Ether

Alcohol

Carbonyl group

Organooxygen compound

Hydrocarbon derivative

Organic oxide

Organic oxygen compound

Aromatic homomonocyclic compound

Molecliar Framework

Aromatic homomonocyclic compounds External Descriptors

Not Available Ontology Status

Expected but not Quantified Origin

Endogenous

Food

Biofunction

Not Available Application

Nutrient

Cellliar locations

Membrane

Physical Properties State

Not Available Experimental Properties

Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

Predicted Properties

Property Value Source Water Solubility0.024 mg/mLALOGPS logP3.37ALOGPS logP3.86ChemAxon logS-4.1ALOGPS pKa (Strongest Acidic)10.28ChemAxon pKa (Strongest Basic)-2.8ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count4ChemAxon Hydrogen Donor Count2ChemAxon Polar Surface Area66.76 Å²ChemAxon Rotatable Bond Count9ChemAxon Refractivity94 m³·mol^-1ChemAxon Polarizability36.7 Å³ChemAxon Number of Rings2ChemAxon 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, Positivesplash10-03fr-0319000000-7075fdebc9f44d925f3aView in MoNA Predicted LC-MS/MS

Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-001i-1911000000-67de51e8be0aa90f6212View in MoNA Predicted LC-MS/MS

Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-0pel-2900000000-31e72a7d7d4559e96ce5View in MoNA Predicted LC-MS/MS

Predicted LC-MS/MS Spectrum – 10V, Positivesplash10-03fr-0319000000-7075fdebc9f44d925f3aView in MoNA Predicted LC-MS/MS

Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-001i-1911000000-67de51e8be0aa90f6212View in MoNA Predicted LC-MS/MS

Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-0pel-2900000000-31e72a7d7d4559e96ce5View in MoNA Predicted LC-MS/MS

Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-004i-0309000000-aa606e7681d8b312d525View in MoNA Predicted LC-MS/MS

Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-002b-0913000000-55e304339275d0e38844View in MoNA Predicted LC-MS/MS

Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-052b-3910000000-48526352d5868def726eView in MoNA Predicted LC-MS/MS

Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-004i-0309000000-aa606e7681d8b312d525View in MoNA Predicted LC-MS/MS

Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-002b-0913000000-55e304339275d0e38844View in MoNA Predicted LC-MS/MS

Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-052b-3910000000-48526352d5868def726eView in MoNA

Biological Properties Cellliar Locations

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

FDB000664 KNApSAcK ID

Not Available Chemspider ID

4476840 KEGG Compound ID

Not Available BioCyc ID

Not Available BiGG ID

Not Available Wikipedia Link

Not Available NuGOwiki Link

HMDB29524 Metagene Link

HMDB29524 METLIN ID

Not Available PubChem Compound

5318228 PDB ID

Not Available ChEBI ID

1030794

Product: GSK583

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

PMID: 18587424