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Showing Compound 2',4'-Dihydroxy-7-methoxy-8-prenylflavan (FDB015280)

Record Information
Version1.0
Creation date2010-04-08 22:11:45 UTC
Update date2019-11-26 03:11:22 UTC
Primary IDFDB015280
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2',4'-Dihydroxy-7-methoxy-8-prenylflavan
Description2',4'-Dihydroxy-7-methoxy-8-prenylflavan belongs to the class of organic compounds known as 8-prenylated flavans. These are flavans that features a C5-isoprenoid substituent at the 8-position. 2',4'-Dihydroxy-7-methoxy-8-prenylflavan has been detected, but not quantified in, fruits. This could make 2',4'-dihydroxy-7-methoxy-8-prenylflavan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2',4'-Dihydroxy-7-methoxy-8-prenylflavan.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0058 g/LALOGPS
logP4.19ALOGPS
logP5.05ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)8.97ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.92 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity99.38 m³·mol⁻¹ChemAxon
Polarizability38.11 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC21H24O4
IUPAC name4-[7-methoxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-2-yl]benzene-1,3-diol
InChI IdentifierInChI=1S/C21H24O4/c1-13(2)4-8-17-19(24-3)10-5-14-6-11-20(25-21(14)17)16-9-7-15(22)12-18(16)23/h4-5,7,9-10,12,20,22-23H,6,8,11H2,1-3H3
InChI KeyOAUAVKGFNHNNGR-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(CC=C(C)C)C2=C(CCC(O2)C2=C(O)C=C(O)C=C2)C=C1
Average Molecular Weight340.4129
Monoisotopic Molecular Weight340.167459256
Classification
Description Belongs to the class of organic compounds known as 8-prenylated flavans. These are flavans that features a C5-isoprenoid substituent at the 8-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavans
Direct Parent8-prenylated flavans
Alternative Parents
Substituents
  • 8-prenylated flavan
  • 7-methoxyflavonoid-skeleton
  • 4'-hydroxyflavonoid
  • Monohydroxyflavonoid
  • Hydroxyflavonoid
  • Chromane
  • 1-benzopyran
  • Benzopyran
  • Anisole
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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',4'-Dihydroxy-7-methoxy-8-prenylflavan, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004l-3279000000-d03b269d31d21d57d622Spectrum
Predicted GC-MS2',4'-Dihydroxy-7-methoxy-8-prenylflavan, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0gi0-2020900000-a52e75710d4bce08b200Spectrum
Predicted GC-MS2',4'-Dihydroxy-7-methoxy-8-prenylflavan, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2',4'-Dihydroxy-7-methoxy-8-prenylflavan, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0279000000-b1c5d7c72b5e9e19c5e32016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-2691000000-b26d45b88c300d454ae62016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kk-3920000000-d9090fc9ad974ba327b22016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-19af308b56c702b897b22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f79-0369000000-7833c0e55464625ba9d32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2952000000-f2b8c90bf16264a42ab32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-b047415aedd1ed34242d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-0429000000-445c33cd48009938a55e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052u-1393000000-27b0ec17191d2ae30e622021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0029000000-faa2f8ff8b8fe9d1be4e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0036-0396000000-b20b4d38d79c3dad7b062021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-2794000000-48f064d9ede1bdf6d9eb2021-09-22View Spectrum
NMRNot Available
ChemSpider ID8934921
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10759602
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36401
CRC / DFC (Dictionary of Food Compounds) IDJYV54-Y:JYY68-U
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 IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
No data available in table
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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