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Showing Compound 2',3,4',5-Tetrahydroxy-4-prenylstilbene (FDB014164)

Record Information
Version1.0
Creation date2010-04-08 22:11:07 UTC
Update date2019-11-26 03:09:36 UTC
Primary IDFDB014164
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2',3,4',5-Tetrahydroxy-4-prenylstilbene
Description2',3,4',5-Tetrahydroxy-4-prenylstilbene belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. 2',3,4',5-Tetrahydroxy-4-prenylstilbene has been detected, but not quantified in, fruits. This could make 2',3,4',5-tetrahydroxy-4-prenylstilbene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2',3,4',5-Tetrahydroxy-4-prenylstilbene.
CAS Number69065-16-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.014 g/LALOGPS
logP3.48ALOGPS
logP4.83ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)8.74ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area80.92 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity93.68 m³·mol⁻¹ChemAxon
Polarizability35.06 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H20O4
IUPAC name5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol
InChI IdentifierInChI=1S/C19H20O4/c1-12(2)3-8-16-18(22)9-13(10-19(16)23)4-5-14-6-7-15(20)11-17(14)21/h3-7,9-11,20-23H,8H2,1-2H3/b5-4+
InChI KeyFEHGVKWVMWWVQZ-SNAWJCMRSA-N
Isomeric SMILESCC(C)=CCC1=C(O)C=C(\C=C\C2=C(O)C=C(O)C=C2)C=C1O
Average Molecular Weight312.3597
Monoisotopic Molecular Weight312.136159128
Classification
Description Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassNot Available
Direct ParentStilbenes
Alternative Parents
Substituents
  • Stilbene
  • Styrene
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2',3,4',5-Tetrahydroxy-4-prenylstilbene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4m-4291000000-50d5bc47bece04a6ccb8Spectrum
Predicted GC-MS2',3,4',5-Tetrahydroxy-4-prenylstilbene, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-1000090000-bf93c69121dee09a9842Spectrum
Predicted GC-MS2',3,4',5-Tetrahydroxy-4-prenylstilbene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0349000000-8aad714b540a1539ebd12016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-07br-2962000000-1319adfe67d7e7faac362016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kr-5930000000-45d9d6b347dde4d9a2232016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-a52322a8947e12bf07172016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0159000000-218850a45bfbcd977b8c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-3690000000-c8700674d0033b61234f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0091000000-e72a5e3e46e432a9a9642021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0550-0391000000-4f5096009dd231e1ee372021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004r-0490000000-f29425a79b6e89ada58c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-1436f13e3f3f2b9feffe2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-0489000000-f7ffdeafa768c37dacfc2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05oc-2890000000-43a62cbea3a4429994dc2021-09-23View Spectrum
NMRNot Available
ChemSpider ID4445039
ChEMBL IDNot Available
KEGG Compound IDC10283
Pubchem Compound ID5281724
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35478
CRC / DFC (Dictionary of Food Compounds) IDLHM84-V:JOJ31-P
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00002900
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference