2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol (CHEM032680)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:37:05 UTC
Update Date2016-11-09 01:20:46 UTC
Accession NumberCHEM032680
Identification
Common Name2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol
ClassSmall Molecule
Description2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol is found in herbs and spices. 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol is a constituent of oil of Myristica fragrans (nutmeg).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC22H28O7
Average Molecular Mass404.454 g/mol
Monoisotopic Mass404.184 g/mol
CAS Registry Number108907-57-9
IUPAC Name4-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2,6-dimethoxyphenol
Traditional Name4-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2,6-dimethoxyphenol
SMILESCOC1=CC(=CC(OC)=C1O)C(O)C(C)OC1=C(OC)C=C(CC=C)C=C1OC
InChI IdentifierInChI=1S/C22H28O7/c1-7-8-14-9-18(27-5)22(19(10-14)28-6)29-13(2)20(23)15-11-16(25-3)21(24)17(12-15)26-4/h7,9-13,20,23-24H,1,8H2,2-6H3
InChI KeyJJVOBQHHQSQIMW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.
KingdomOrganic compounds
Super ClassLignans, neolignans and related compounds
ClassNot Available
Sub ClassNot Available
Direct ParentLignans, neolignans and related compounds
Alternative Parents
Substituents
  • Neolignan skeleton
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Methoxyphenol
  • Phenylpropane
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Ether
  • Aromatic alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.017 g/LALOGPS
logP3.19ALOGPS
logP3.49ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.3ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area86.61 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity109.64 m³·mol⁻¹ChemAxon
Polarizability42.81 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-0901000000-ac21edc82a84e91252b3Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00ai-6449160000-bc73f6f63a51d05d4ec0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0223900000-dbd815ff27c9f7b00016Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0c01-1952100000-d7a710dafc5f5212eb22Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-1910000000-e3ca30efeb8943a2d750Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0310900000-f282875cc8d26e60fac1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f96-0911000000-ba883d5d0544ba24aa3fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01t9-0920000000-0e29a479c4aec802ac91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0001900000-6a93330f3b7cf818b225Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0609000000-f897e1900f25624cd1b3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-5931100000-5bee71a1b1f94151b70cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0251900000-a1d25e666fef52416282Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-0952100000-aa94a1862082e19015a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-1921000000-9e9e3c46334055d3993cSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0039349
FooDB IDFDB018905
Phenol Explorer IDNot Available
KNApSAcK IDC00054632
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID22370016
ChEBI ID175233
PubChem Compound ID24066897
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.