Record Information
Version1.0
Creation date2010-04-08 22:05:27 UTC
Update date2020-02-24 19:10:35 UTC
Primary IDFDB002641
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSayanedin
DescriptionSayanedin belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone. Thus, sayanedin is considered to be a flavonoid. Sayanedin has been detected, but not quantified in, common peas (Pisum sativum) and pulses. This could make sayanedin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Sayanedin.
CAS Number30564-92-2
Structure
Thumb
Synonyms
SynonymSource
4'-Hydroxy-3',7-dimethoxyflavoneHMDB
SayanedineHMDB
Sayanedindb_source
Predicted Properties
PropertyValueSource
Water Solubility0.032 g/LALOGPS
logP3.47ALOGPS
logP2.72ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)9.44ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area64.99 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity80.65 m³·mol⁻¹ChemAxon
Polarizability30.77 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H14O5
IUPAC name3-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one
InChI IdentifierInChI=1S/C17H14O5/c1-20-11-4-5-12-15(8-11)22-9-13(17(12)19)10-3-6-14(18)16(7-10)21-2/h3-9,18H,1-2H3
InChI KeyJSDXTLJPMLRQOB-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(O)C(OC)=C1
Average Molecular Weight298.294
Monoisotopic Molecular Weight298.084123551
Classification
Description Belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassO-methylated isoflavonoids
Direct Parent7-O-methylisoflavones
Alternative Parents
Substituents
  • 3p-methoxyisoflavone
  • 7-o-methylisoflavone
  • Isoflavone
  • Chromone
  • Benzopyran
  • Methoxyphenol
  • 1-benzopyran
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Pyranone
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyran
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 68.45%; H 4.73%; O 26.82%DFC
Melting PointMp 165-166°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSSayanedin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0600-0690000000-706f9ed94b9adbd96b63Spectrum
Predicted GC-MSSayanedin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0adl-2439000000-5cfd713c9e67e9763650Spectrum
Predicted GC-MSSayanedin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-7362489e7ebf31367acaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-4026ab317073ab79a35bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-2590000000-eb9f14e3bf19ef3b917bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-3a7c94217ecb222ddf32Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-1e0b4b7685a3baf8e16aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zis-2390000000-f9b9f45c956d7908a845Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-c99c800bb972e3795918Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-e8218709fad0e22210e4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6t-1890000000-3b52e2d56a52700d90f1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-9b410a4cce68ead03b3bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-c1e59c079f9c072497bdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-0390000000-48184f96a1f66f8b3db4Spectrum
NMRNot Available
ChemSpider ID391139
ChEMBL IDNot Available
KEGG Compound IDC10527
Pubchem Compound ID442820
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30718
CRC / DFC (Dictionary of Food Compounds) IDHCZ06-L:CMV21-H
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00002571
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
FoodReference
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— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.