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Showing Compound 7,8,3',4'-Tetrahydroxyisoflavone (FDB029867)

Record Information
Version1.0
Creation date2012-01-13 17:26:12 UTC
Update date2015-07-21 07:01:35 UTC
Primary IDFDB029867
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name7,8,3',4'-Tetrahydroxyisoflavone
Description7,8,3',4'-Tetrahydroxyisoflavone 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. Based on a literature review very few articles have been published on 7,8,3',4'-Tetrahydroxyisoflavone.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.15 g/LALOGPS
logP2.67ALOGPS
logP2.12ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)6.7ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.22 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity73.66 m³·mol⁻¹ChemAxon
Polarizability27.58 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H10O6
IUPAC name3-(3,4-dihydroxyphenyl)-7,8-dihydroxy-4H-chromen-4-one
InChI IdentifierInChI=1S/C15H10O6/c16-10-3-1-7(5-12(10)18)9-6-21-15-8(13(9)19)2-4-11(17)14(15)20/h1-6,16-18,20H
InChI KeyVMOBWBRUROXCOO-UHFFFAOYSA-N
Isomeric SMILESOC1=CC=C(C=C1O)C1=COC2=C(O)C(O)=CC=C2C1=O
Average Molecular Weight286.2363
Monoisotopic Molecular Weight286.047738052
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
  • Isoflavone
  • Hydroxyisoflavonoid
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Catechol
  • Pyranone
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Pyran
  • Heteroaromatic compound
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • 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-MS7,8,3',4'-Tetrahydroxyisoflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-0390000000-51d2c5af4958bac2dcbeSpectrum
Predicted GC-MS7,8,3',4'-Tetrahydroxyisoflavone, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0kmi-1031390000-b83ad177e478647227ccSpectrum
Predicted GC-MS7,8,3',4'-Tetrahydroxyisoflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0190000000-f99bac89334caad8fa8e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-0290000000-5b309ddfb221230b586b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ziv-9870000000-eea141f8e2cd9a80b46b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-d64e99a14e77f02dcb3a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0390000000-288c453d0208cd483dc92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0940000000-7ac414d9d7b8a28596cb2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-3713e1ac18e8a67ad4542021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-8aaf44fb74ef6e35133e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fi0-0790000000-4c4866f19b8985a384b22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-ad6070afb384abda8f3b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0090000000-56380257972f0352e6882021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-3590000000-7c15271c8c56756d1ac02021-09-22View Spectrum
NMRNot Available
ChemSpider ID23255668
ChEMBL IDCHEMBL1289247
KEGG Compound IDNot Available
Pubchem Compound ID42604622
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer ID851
DrugBank IDNot Available
HMDB IDHMDB41702
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 ID851
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