Record Information
Version1.0
Creation date2012-01-13 17:26:12 UTC
Update date2015-07-21 07:01:35 UTC
Primary IDFDB029866
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name6-O-Methylequol
Description6-O-Methylequol belongs to the class of organic compounds known as 6-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C6 atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. Based on a literature review very few articles have been published on 6-O-Methylequol.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.046 g/LALOGPS
logP2.97ALOGPS
logP3.03ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)9.88ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.92 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity75.42 m³·mol⁻¹ChemAxon
Polarizability29.13 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H16O4
IUPAC name(3S)-3-(4-hydroxyphenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-7-ol
InChI IdentifierInChI=1S/C16H16O4/c1-19-16-7-11-6-12(9-20-15(11)8-14(16)18)10-2-4-13(17)5-3-10/h2-5,7-8,12,17-18H,6,9H2,1H3/t12-/m1/s1
InChI KeyUIGOOLXQMJUBBW-GFCCVEGCSA-N
Isomeric SMILESCOC1=C(O)C=C2OC[C@@H](CC2=C1)C1=CC=C(O)C=C1
Average Molecular Weight272.2958
Monoisotopic Molecular Weight272.104859
Classification
Description Belongs to the class of organic compounds known as 6-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C6 atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassO-methylated isoflavonoids
Direct Parent6-O-methylated isoflavonoids
Alternative Parents
Substituents
  • 6-methoxyisoflavonoid-skeleton
  • Hydroxyisoflavonoid
  • Isoflavanol
  • Isoflavan
  • 1-benzopyran
  • Chromane
  • Benzopyran
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS6-O-Methylequol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4l-1490000000-7fe314e43e103977db16Spectrum
Predicted GC-MS6-O-Methylequol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0v4l-3409500000-5ff419251a7025f48b9dSpectrum
Predicted GC-MS6-O-Methylequol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-0950000000-c56d85078d6918f5a9712017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0910000000-a9987f2154217aac2e142017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ar9-3900000000-bc9dc3b6c9b43ec94eb12017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0290000000-b639281286ed88eed7b72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0490000000-e945ee7b155283e62a102017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00mn-2940000000-1162a75a0ab5199807d92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-be7a06d3a99be6265fa32021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0490000000-46eb8681b37cc5f6a1192021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00u2-0980000000-3f44704cb4cff0eb7f462021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-fa0ebf6f8073225621162021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00du-1890000000-d8b912581541d776531a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002b-1980000000-21a99a65d3e31fd1caef2021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
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 IDHMDB41701
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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 ID902
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