(2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol (CHEM024506)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:44:43 UTC
Update Date2016-11-09 01:17:54 UTC
Accession NumberCHEM024506
Identification
Common Name(2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol
ClassSmall Molecule
Description(2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol is found in herbs and spices. (2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol is a constituent of Zingiber officinale (ginger)
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 Number182227-94-7
IUPAC Name2-(4-hydroxy-3,5-dimethoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
Traditional Name2-(4-hydroxy-3,5-dimethoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
SMILESCOC1=CC(=CC(OC)=C1O)C1CC(O)CC(CCC2=CC(OC)=C(O)C=C2)O1
InChI IdentifierInChI=1S/C22H28O7/c1-26-19-8-13(5-7-17(19)24)4-6-16-11-15(23)12-18(29-16)14-9-20(27-2)22(25)21(10-14)28-3/h5,7-10,15-16,18,23-25H,4,6,11-12H2,1-3H3
InChI KeyFSJJNEYYEKNFEZ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDiarylheptanoids
Sub ClassLinear diarylheptanoids
Direct ParentLinear diarylheptanoids
Alternative Parents
Substituents
  • Linear 1,7-diphenylheptane skeleton
  • Methoxyphenol
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Oxane
  • Monocyclic benzene moiety
  • Benzenoid
  • Secondary alcohol
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organoheterocyclic compound
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.023 g/LALOGPS
logP2.32ALOGPS
logP2.66ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)9.26ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area97.61 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity108.01 m³·mol⁻¹ChemAxon
Polarizability43.73 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-1933000000-2cca87312b9eac09947cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0a4i-2158019000-849e6942ef0a64083effSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0849800000-f5478feccbc880929e1cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0550-0946100000-d796bb8eaac22323d88eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kds-0921000000-c8e214549650dd5e3e21Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0212900000-d65eee321384ca9fdbc1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f79-0219400000-6ec82359859dc1b85b5eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-1910000000-32bba3b51edc72815d41Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0001900000-048236e119d56889be94Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-0019000000-c4abcc03765aa90889cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00fr-1093000000-9fb9a90bf06968e16571Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0019800000-febfac3b82c8da5e3b1aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-0529200000-8a7a7e2997d4bc474e85Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-100r-0493000000-24953831db16699e7f65Spectrum
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 IDHMDB0030504
FooDB IDFDB007711
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013215
ChEBI ID173233
PubChem Compound ID73803060
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.