1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[2-methoxy-4-(1-propenyl)phenoxy]-1-propanol (CHEM030182)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:42:40 UTC
Update Date2016-11-09 01:19:01 UTC
Accession NumberCHEM030182
Identification
Common Name1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[2-methoxy-4-(1-propenyl)phenoxy]-1-propanol
ClassSmall Molecule
Description1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[2-methoxy-4-(1-propenyl)phenoxy]-1-propanol is found in herbs and spices. 1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[2-methoxy-4-(1-propenyl)phenoxy]-1-propanol is a constituent of Myristica fragrans (nutmeg) oil.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC21H26O6
Average Molecular Mass374.428 g/mol
Monoisotopic Mass374.173 g/mol
CAS Registry Number108907-56-8
IUPAC Name4-(1-hydroxy-2-{2-methoxy-4-[(1Z)-prop-1-en-1-yl]phenoxy}propyl)-2,6-dimethoxyphenol
Traditional Name4-(1-hydroxy-2-{2-methoxy-4-[(1Z)-prop-1-en-1-yl]phenoxy}propyl)-2,6-dimethoxyphenol
SMILESCOC1=CC(=CC(OC)=C1O)C(O)C(C)OC1=C(OC)C=C(\C=C/C)C=C1
InChI IdentifierInChI=1S/C21H26O6/c1-6-7-14-8-9-16(17(10-14)24-3)27-13(2)20(22)15-11-18(25-4)21(23)19(12-15)26-5/h6-13,20,22-23H,1-5H3/b7-6-
InChI KeyDIEIEAKVQCTJFH-SREVYHEPSA-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
  • Methoxyphenol
  • Dimethoxybenzene
  • M-dimethoxybenzene
  • Phenylpropane
  • Methoxybenzene
  • Styrene
  • Anisole
  • Phenol ether
  • Phenoxy compound
  • Alkyl aryl ether
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Ether
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Organic oxygen compound
  • 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 Solubility0.043 g/LALOGPS
logP3.71ALOGPS
logP3.67ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)9.3ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area77.38 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity104.25 m³·mol⁻¹ChemAxon
Polarizability40.38 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, Positivesplash10-03yi-0900000000-95c9d10f854807ad48b2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0wb9-6539160000-5bb2dc1c45898a3109d1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0219000000-08ddddd046a674135e10Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-092c-1943000000-695de09066d0933c5259Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-2910000000-ef9567b5e9120eb6e96fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0319000000-06299907fafbf9b8088bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dj-0912000000-abc2cb51b62aaf2e6b95Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0900000000-b4e2349efb6772800011Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0219000000-fbdf47abbf67bca86b97Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0032-0944000000-6de70a012580f4a6e3a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000b-0911000000-15254f1c3f06a80fababSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-0927000000-75ba9b10dedb9fdc7a7dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-0935000000-1fe92c28ef413d318799Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0i0u-1900000000-ed193d64f2fe86b7742eSpectrum
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 IDHMDB0036463
FooDB IDFDB015356
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014152
ChEBI ID175817
PubChem Compound ID131751994
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.