Uralenol (CHEM033054)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:53:54 UTC
Update Date2016-11-09 01:20:50 UTC
Accession NumberCHEM033054
Identification
Common NameUralenol
ClassSmall Molecule
DescriptionUralenol is found in herbs and spices. Uralenol is a constituent of the leaves of Glycyrrhiza uralensis (Chinese licorice).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-[3,4-Dihydroxy-5-(3-methyl-2-butenyl)phenyl]-3,5,7-trihydroxy-4H-1-benzopyran-4-oneHMDB
3',4',5,7-Tetrahydroxy-5'-prenylflavonolHMDB
3,5,7,3',4'-Pentahydroxy-5'-isoprenylflavoneHMDB, MeSH
Chemical FormulaC20H18O7
Average Molecular Mass370.353 g/mol
Monoisotopic Mass370.105 g/mol
CAS Registry Number139163-15-8
IUPAC Name2-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-3,5,7-trihydroxy-4H-chromen-4-one
Traditional Nameuralenol
SMILESCC(C)=CCC1=CC(=CC(O)=C1O)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
InChI IdentifierInChI=1S/C20H18O7/c1-9(2)3-4-10-5-11(6-14(23)17(10)24)20-19(26)18(25)16-13(22)7-12(21)8-15(16)27-20/h3,5-8,21-24,26H,4H2,1-2H3
InChI KeyWOMWVGHYSNATOB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 3'-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3'-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavones
Direct Parent3'-prenylated flavones
Alternative Parents
Substituents
  • 3'-prenylated flavone
  • 3-hydroxyflavone
  • 3'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Pyranone
  • Benzenoid
  • Monocyclic benzene moiety
  • Pyran
  • Heteroaromatic compound
  • Vinylogous acid
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 Solubility0.036 g/LALOGPS
logP2.81ALOGPS
logP3.88ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)6.44ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.45 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity101.1 m³·mol⁻¹ChemAxon
Polarizability38.12 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-0006-2209000000-11f0b16db62207a8da78Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-0006-1000039000-a6ff5b074ba8f1681b26Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009000000-ccbcd6b0fcb4c5de458cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01b9-1109000000-a67d316ecdc7a2b4278eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0lkl-4900000000-20fc342e9de6faa76c28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-c053a1ed5945a000ace2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0109000000-1f64d334c4751a99f5baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-3912000000-fc1aa34a626c1253afe2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009000000-4174ee4a4997ad682cb2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0009000000-f20bcc90efe144d5d72dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v4i-1903000000-8c9d82297b035dece206Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-2c0e39668f21365481d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0619000000-15aa2d448bd9e1130447Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0g4r-1921000000-333619c2f68d4fdd4bf2Spectrum
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 IDHMDB0039732
FooDB IDFDB019371
Phenol Explorer IDNot Available
KNApSAcK IDC00005031
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4474523
ChEBI IDNot Available
PubChem Compound ID5315126
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.