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Showing Compound 3'-Hydroxy-3,4,5,4'-tetramethoxystilbene (FDB029809)

Record Information
Version1.0
Creation date2012-01-13 17:25:56 UTC
Update date2015-07-21 07:01:15 UTC
Primary IDFDB029809
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3'-Hydroxy-3,4,5,4'-tetramethoxystilbene
Description3'-Hydroxy-3,4,5,4'-tetramethoxystilbene 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. Based on a literature review very few articles have been published on 3'-Hydroxy-3,4,5,4'-tetramethoxystilbene.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.032 g/LALOGPS
logP2.23ALOGPS
logP2.62ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)9.46ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area79.15 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity85.22 m³·mol⁻¹ChemAxon
Polarizability32.64 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H18O5
IUPAC name5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-(hydroxymethyl)-2-methoxyphenol
InChI IdentifierInChI=1S/C17H18O5/c1-21-16-6-5-11(8-14(16)19)3-4-12-7-13(10-18)17(22-2)15(20)9-12/h3-9,18-20H,10H2,1-2H3/b4-3+
InChI KeyDLSNLGWOPCTNJJ-ONEGZZNKSA-N
Isomeric SMILESCOC1=CC=C(\C=C\C2=CC(O)=C(OC)C(CO)=C2)C=C1O
Average Molecular Weight302.3218
Monoisotopic Molecular Weight302.115423686
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
  • Methoxyphenol
  • Anisole
  • Benzyl alcohol
  • Phenoxy compound
  • Phenol ether
  • Styrene
  • Methoxybenzene
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Ether
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3'-Hydroxy-3,4,5,4'-tetramethoxystilbene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dr-0291000000-28ddc76ba3ec560d3df0Spectrum
Predicted GC-MS3'-Hydroxy-3,4,5,4'-tetramethoxystilbene, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udi-2000490000-cfe493ce5df23603a9ccSpectrum
Predicted GC-MS3'-Hydroxy-3,4,5,4'-tetramethoxystilbene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-0298000000-281718e8772a8b3b48c52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05n0-0791000000-e12ba1a1fde5731420f42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-007c-4970000000-29d8255b8558fabf767d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0039000000-81ddf629cae0f387cdc62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zmi-0092000000-5786c538a0aa7b1262b72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-0090000000-b365424f4b6225255ebc2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0049000000-3c4459e8414792c77b4c2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pb9-0291000000-db3eb36292138857a5672021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-114r-0391000000-ee92c690be7b9011c6e82021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f89-0095000000-318fb28f20ec7842810b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a59-0090000000-2cac5be5d4ae63ee6bea2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0190000000-47a2341603061be35eaa2021-09-25View Spectrum
NMRNot Available
ChemSpider ID30777589
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer ID990
DrugBank IDNot Available
HMDB IDHMDB41653
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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 ID990
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