Record Information
Version1.0
Creation date2010-04-08 22:15:31 UTC
Update date2019-11-26 03:19:59 UTC
Primary IDFDB021165
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone
Description5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone has been detected, but not quantified in, citrus. This could make 5-hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone.
CAS Number161697-25-2
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.092 g/LALOGPS
logP1.59ALOGPS
logP1.71ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)8.5ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area101.91 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity100.56 m³·mol⁻¹ChemAxon
Polarizability39.91 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H18O9
IUPAC name3-hydroxy-5,7,8-trimethoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-4H-chromen-4-one
InChI IdentifierInChI=1S/C20H18O9/c1-23-10-7-12(25-3)19(26-4)20-14(10)15(21)16(22)17(29-20)9-5-11(24-2)18-13(6-9)27-8-28-18/h5-7,22H,8H2,1-4H3
InChI KeyADHJMNNFIWLSBG-UHFFFAOYSA-N
Isomeric SMILESCOC1=C2OCOC2=CC(=C1)C1=C(O)C(=O)C2=C(O1)C(OC)=C(OC)C=C2OC
Average Molecular Weight402.3515
Monoisotopic Molecular Weight402.095082174
Classification
Description Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavones
Direct ParentFlavonols
Alternative Parents
Substituents
  • 3p-methoxyflavonoid-skeleton
  • 5-methoxyflavonoid-skeleton
  • 7-methoxyflavonoid-skeleton
  • 8-methoxyflavonoid-skeleton
  • 3-hydroxyflavone
  • 3-hydroxyflavonoid
  • Hydroxyflavonoid
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Benzodioxole
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Vinylogous ester
  • Heteroaromatic compound
  • Ether
  • Organoheterocyclic compound
  • Acetal
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-0209000000-8523a42a7b4c99b992d3Spectrum
Predicted GC-MS5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0abd-1120900000-79c27ef51efc19f4395cSpectrum
Predicted GC-MS5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0002900000-02533693b0a543dabce92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0309800000-76693ba28e7e71ff68182017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0902000000-0f37707456f7c4880c3e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-955fc154a7fe2f788a812017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0002900000-0a3a763a63117e8b10c22017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kdi-5923000000-32e9de7e9897aa09b0272017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000900000-d299db127b1fdf2c9ef82021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000900000-98bfdb6781cce8bc643f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-2191300000-c015b25287a6c703f9382021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-54a41a5397bc9688a73b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0051900000-ed2d668851eae60209502021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pbd-1934100000-67389b1a2208d4c850792021-09-24View Spectrum
NMRNot Available
ChemSpider ID30777546
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41257
CRC / DFC (Dictionary of Food Compounds) IDCNB51-B:NMR42-L
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