4-(2-PROPENYL)PHENYL-BETA-D-GLUCOPYRANOSIDE (CHEM007308)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:24:00 UTC
Update Date2016-11-09 01:09:54 UTC
Accession NumberCHEM007308
Identification
Common Name4-(2-PROPENYL)PHENYL-BETA-D-GLUCOPYRANOSIDE
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Chavicol-4-O-beta-D-glucopyranosidePhytoBank
Chavicol beta-D-glucosidePhytoBank
Chavicol β-D-glucosidePhytoBank
p-Allylphenyl beta-D-glucopyranosidePhytoBank
p-Allylphenyl β-D-glucopyranosidePhytoBank
Chemical FormulaC15H20O6
Average Molecular Mass296.319 g/mol
Monoisotopic Mass296.126 g/mol
CAS Registry Number64703-98-6
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol
Traditional Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol
SMILES[H][C@]1(CO)O[C@@]([H])(OC2=CC=C(CC=C)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
InChI IdentifierInChI=1S/C15H20O6/c1-2-3-9-4-6-10(7-5-9)20-15-14(19)13(18)12(17)11(8-16)21-15/h2,4-7,11-19H,1,3,8H2/t11-,12-,13+,14-,15-/m1/s1
InChI KeyBGWWYZXBGAKMRB-UXXRCYHCSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic glycosides
Alternative Parents
Substituents
  • Phenolic glycoside
  • O-glycosyl compound
  • Phenoxy compound
  • Phenol ether
  • Monocyclic benzene moiety
  • Monosaccharide
  • Benzenoid
  • Oxane
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • 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 Solubility19.3 g/LALOGPS
logP0.29ALOGPS
logP0.5ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.38 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity74.47 m³·mol⁻¹ChemAxon
Polarizability30.4 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000j-0960000000-f20b4932be3a14ef69f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-2d254de1adcaf07670c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014u-4900000000-e53cc72a1fa9fad5eb43Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000t-1890000000-4375e6c7314fd6e1702dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1910000000-17860596ae4e0a5ce916Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-3900000000-7d4a294f605ba3a82f46Spectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID44390556
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available