Record Information
Version1.0
Creation date2010-04-08 22:10:03 UTC
Update date2019-11-26 03:06:24 UTC
Primary IDFDB012211
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name7-Hydroxy-2-methylisoflavone
Description7-Hydroxy-2-methylisoflavone belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Thus, 7-hydroxy-2-methylisoflavone is considered to be a flavonoid. 7-Hydroxy-2-methylisoflavone has been detected, but not quantified in, several different foods, such as red tea, black tea, green tea, herbs and spices, and herbal tea. This could make 7-hydroxy-2-methylisoflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Hydroxy-2-methylisoflavone.
CAS Number2859-88-3
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.063 g/LALOGPS
logP3.71ALOGPS
logP3.24ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)6.47ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity73.54 m³·mol⁻¹ChemAxon
Polarizability26.76 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H12O3
IUPAC name7-hydroxy-2-methyl-3-phenyl-4H-chromen-4-one
InChI IdentifierInChI=1S/C16H12O3/c1-10-15(11-5-3-2-4-6-11)16(18)13-8-7-12(17)9-14(13)19-10/h2-9,17H,1H3
InChI KeyBBCDTCKKROIGAB-UHFFFAOYSA-N
Isomeric SMILESCC1=C(C(=O)C2=C(O1)C=C(O)C=C2)C1=CC=CC=C1
Average Molecular Weight252.2647
Monoisotopic Molecular Weight252.07864425
Classification
Description Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassIsoflav-2-enes
Direct ParentIsoflavones
Alternative Parents
Substituents
  • Hydroxyisoflavonoid
  • Isoflavone
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Monocyclic benzene moiety
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • 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:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS7-Hydroxy-2-methylisoflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0uki-0290000000-4eb26d24aca0250a1563Spectrum
Predicted GC-MS7-Hydroxy-2-methylisoflavone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-4396000000-e3706b4b4bf685b5b3d2Spectrum
Predicted GC-MS7-Hydroxy-2-methylisoflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS7-Hydroxy-2-methylisoflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-6cc9c03d10d9e05773a92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0090000000-93e0debb96bc6b7166d52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000l-3970000000-b73cef2c24642d4d56472016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-9b22a0fedc6a830f4b0b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-348fdfdb29e4084fc1a22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0670-4940000000-5b49db4a7162cdd8dd3d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-8d91e33e4298322ba53d2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0090000000-2ff4ff18f1e08338b0902021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ko-6910000000-91a595f34824e0b31ddd2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-aedd17caff57899b7eff2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-aedd17caff57899b7eff2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07ie-0950000000-051563aba2bf4352ef982021-09-25View Spectrum
NMRNot Available
ChemSpider ID4529060
ChEMBL IDCHEMBL489340
KEGG Compound IDNot Available
Pubchem Compound ID5380976
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33979
CRC / DFC (Dictionary of Food Compounds) IDHFD26-G:HFD26-G
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00009379
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