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Showing Compound 7-Hydroxy-3,4',8-trimethoxyflavone (FDB021524)

Record Information
Version1.0
Creation date2010-04-08 22:15:45 UTC
Update date2019-11-26 03:20:30 UTC
Primary IDFDB021524
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name7-Hydroxy-3,4',8-trimethoxyflavone
Description7-Hydroxy-3,4',8-trimethoxyflavone belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. 7-Hydroxy-3,4',8-trimethoxyflavone has been detected, but not quantified in, pulses. This could make 7-hydroxy-3,4',8-trimethoxyflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Hydroxy-3,4',8-trimethoxyflavone.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.021 g/LALOGPS
logP3.49ALOGPS
logP2.21ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)6.89ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area74.22 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity88.6 m³·mol⁻¹ChemAxon
Polarizability33.5 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H16O6
IUPAC name7-hydroxy-3,8-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
InChI IdentifierInChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)15-18(23-3)14(20)12-8-9-13(19)17(22-2)16(12)24-15/h4-9,19H,1-3H3
InChI KeyJMDFEVHVJUQIKK-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC=C(C=C1)C1=C(OC)C(=O)C2=C(O1)C(OC)=C(O)C=C2
Average Molecular Weight328.316
Monoisotopic Molecular Weight328.094688244
Classification
Description Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent8-O-methylated flavonoids
Alternative Parents
Substituents
  • 3-methoxyflavonoid-skeleton
  • 4p-methoxyflavonoid-skeleton
  • 8-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • Flavone
  • 7-hydroxyflavonoid
  • 3-methoxychromone
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Methoxybenzene
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Pyranone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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-MS7-Hydroxy-3,4',8-trimethoxyflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0w2j-0596000000-6b9f4600f5d795eef3abSpectrum
Predicted GC-MS7-Hydroxy-3,4',8-trimethoxyflavone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05g0-1139000000-737c77aa8a69376b9de8Spectrum
Predicted GC-MS7-Hydroxy-3,4',8-trimethoxyflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-e39d6c87ea08cb8e54c62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0229000000-f04458d923484f5327422017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-5930000000-b2ada50b3ec3b75a1feb2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-391a7021c6b8542e90402017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0119000000-9c0bed0ca788126671872017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bta-2950000000-d1f1aa902e101722cc652017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-2db7bb79bae11200ac572021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0319000000-fcbcedccc33ab758b0812021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-1911000000-4d621842b03b9a79dadf2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-469c8ff76acf89a49db22021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0009000000-81279fc1f09d32a2842a2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1912000000-d1e2c2fbab1d25fcb5e52021-09-25View Spectrum
NMRNot Available
ChemSpider ID8767733
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10592359
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41544
CRC / DFC (Dictionary of Food Compounds) IDCLR71-V:NZM35-Z
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
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