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Showing Compound 3'-Hydroxydaidzein (FDB029811)

Record Information
Version1.0
Creation date2012-01-13 17:25:56 UTC
Update date2018-04-16 08:18:42 UTC
Primary IDFDB029811
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3'-Hydroxydaidzein
Description3'-Hydroxydaidzein 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, 3'-hydroxydaidzein is considered to be a flavonoid. Based on a literature review a significant number of articles have been published on 3'-Hydroxydaidzein.
CAS Number485-63-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP3.05ALOGPS
logP2.43ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)6.48ChemAxon
pKa (Strongest Basic)-5.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity71.68 m³·mol⁻¹ChemAxon
Polarizability26.66 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H10O5
IUPAC name3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one
InChI IdentifierInChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H
InChI KeyDDKGKOOLFLYZDL-UHFFFAOYSA-N
Isomeric SMILESOC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC(O)=C(O)C=C1
Average Molecular Weight270.2369
Monoisotopic Molecular Weight270.05282343
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 Descriptors
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-MS3'-Hydroxydaidzein, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-0390000000-6c855038da9758cab7deSpectrum
Predicted GC-MS3'-Hydroxydaidzein, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-2132900000-223dc3e8be4eb7509d8eSpectrum
Predicted GC-MS3'-Hydroxydaidzein, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - ESI-TOF 40V, Negativesplash10-01p9-0490000000-c781897b2ad783232f712017-09-12View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF , Negativesplash10-014i-0090000000-fed2e6e8e1cde5241ea22017-09-12View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 30V, Negativesplash10-000l-0090000000-19a30ebdf377ccbe424b2017-09-12View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 20V, Negativesplash10-014r-0090000000-37c6f5fc192f20fe028a2017-09-12View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 10V, Negativesplash10-014i-0090000000-1882606cde229ce00d522017-09-12View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-01p9-0490000000-c781897b2ad783232f712017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-000l-0090000000-19a30ebdf377ccbe424b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-014r-0090000000-37c6f5fc192f20fe028a2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-014i-0090000000-1882606cde229ce00d522017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 18V, positivesplash10-00di-0090000000-97e1e95be0c57f6376122020-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-IT 18V, positivesplash10-0ftr-0490000000-d2087f3e7b97b4ee8a1b2020-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-00di-0390000000-7ec4b69686017132dc4f2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-014r-0090000000-37c6f5fc192f20fe028a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-00di-0390000000-679ebc128e6b032f16832021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-1882606cde229ce00d522021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-01p9-0490000000-c781897b2ad783232f712021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-000l-0090000000-19a30ebdf377ccbe424b2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-2bf617f49da4d2c50c6c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-0190000000-449921d83067b7c137562017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kl1-7940000000-70c5f167cada0e5b7e652017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-2c0864c68010bbbcd32b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0290000000-84445d4753f3b767f4a72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-2980000000-b37417549df1a97858e82017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-ae6e5e86465295cd03322021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0090000000-7e049b35e68471de57d22021-09-22View Spectrum
NMRNot Available
ChemSpider ID4447692
ChEMBL IDCHEMBL13486
KEGG Compound IDC14313
Pubchem Compound ID5284648
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer ID850
DrugBank IDNot Available
HMDB IDHMDB41655
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET ID47X
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite ID831
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