3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one (CHEM032245)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:14:56 UTC
Update Date2016-11-09 01:19:25 UTC
Accession NumberCHEM032245
Identification
Common Name3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one
ClassSmall Molecule
Description3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one is found in pulses. 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one is isolated from seedlings of Cajanus cajan (pigeon pea).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2',4',5-Trihydroxy-7,8-[2-(1-methylethenyl)furo]isoflavoneHMDB
Chemical FormulaC20H16O6
Average Molecular Mass352.337 g/mol
Monoisotopic Mass352.095 g/mol
CAS Registry Number112147-37-2
IUPAC Name3-(2,4-dihydroxyphenyl)-5-hydroxy-8-(prop-1-en-2-yl)-4H,8H,9H-furo[2,3-h]chromen-4-one
Traditional Name3-(2,4-dihydroxyphenyl)-5-hydroxy-8-(prop-1-en-2-yl)-8H,9H-furo[2,3-h]chromen-4-one
SMILESCC(=C)C1CC2=C(O1)C=C(O)C1=C2OC=C(C1=O)C1=C(O)C=C(O)C=C1
InChI IdentifierInChI=1S/C20H16O6/c1-9(2)16-6-12-17(26-16)7-15(23)18-19(24)13(8-25-20(12)18)11-4-3-10(21)5-14(11)22/h3-5,7-8,16,21-23H,1,6H2,2H3
InChI KeyCQTPXERAFJKQTG-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Coumaran
  • Resorcinol
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Vinylogous acid
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.056 g/LALOGPS
logP3.36ALOGPS
logP3.99ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)8.35ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity94.57 m³·mol⁻¹ChemAxon
Polarizability36.26 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-2119000000-bfb15e4aba0f0fdf867dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0udi-3060490000-f304d0a17f971b89b574Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0019000000-d06899b0f90f0103eaf4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-2119000000-39f238d0d1b49cd52d53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbl-6494000000-056829564e32b2754f55Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-9dbd62ffb4eba470cbf5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0229000000-2a164ffe9f69358e1d11Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-5921000000-78f8bb9b5be588d0cebcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-78324e07357128bd13cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0009000000-5c826d26d72b02ff8e05Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-008a-0394000000-6498fba343e9b9a40152Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0009000000-2baef9d2edd9c62c0a8dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0019000000-467a6a1ddf7de4bb117cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0192000000-ffb92356258ae1ac8607Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0038904
FooDB IDFDB018368
Phenol Explorer IDNot Available
KNApSAcK IDC00056473
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014689
ChEBI ID175505
PubChem Compound ID13908971
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.