Licoagrodione (CHEM027302)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:39:11 UTC
Update Date2016-11-09 01:18:26 UTC
Accession NumberCHEM027302
Identification
Common NameLicoagrodione
ClassSmall Molecule
DescriptionLicoagrodione is found in herbs and spices. Licoagrodione is a constituent of hairy root cultures of Glycyrrhiza glabra (licorice).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-[2,4-Dihydroxy-3-(3-methyl-2-butenyl)phenyl]-2-(2-hydroxy-4-methoxyphenyl)ethanedioneHMDB
LicoagrodioneMeSH
Chemical FormulaC20H20O6
Average Molecular Mass356.369 g/mol
Monoisotopic Mass356.126 g/mol
CAS Registry NumberNot Available
IUPAC Name1-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione
Traditional Name1-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione
SMILESCOC1=CC(O)=C(C=C1)C(=O)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C=C1
InChI IdentifierInChI=1S/C20H20O6/c1-11(2)4-6-13-16(21)9-8-15(18(13)23)20(25)19(24)14-7-5-12(26-3)10-17(14)22/h4-5,7-10,21-23H,6H2,1-3H3
InChI KeyKAQKSYKCXCTGOG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassNot Available
Direct ParentStilbenes
Alternative Parents
Substituents
  • Stilbene
  • Methoxyphenol
  • Benzoyl
  • Phenoxy compound
  • Phenol ether
  • Resorcinol
  • Aryl ketone
  • Methoxybenzene
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Alpha-diketone
  • Vinylogous acid
  • Ketone
  • Ether
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.023 g/LALOGPS
logP3.57ALOGPS
logP5.2ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)7.11ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity98.72 m³·mol⁻¹ChemAxon
Polarizability37.03 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-2492000000-626f5688bf084ead24caSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0a4i-4111090000-ba61c46ec92b258a3341Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0319000000-96e465e80244c8f448d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zfr-2954000000-17a4569277d68a63e10eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxs-3900000000-1cad79558d43d7964a7fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0119000000-7e75fb9f640f87b134d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05gi-1945000000-8d04cf947ecb9bda7ba1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-060c-6931000000-72fb56851924486f3048Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0kaj-0963000000-42df547d6854bfd4eeb8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zmj-0922000000-bec76a735ee2f18937f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0r09-1926000000-2bddb7e2d175db59b784Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ufr-0819000000-a0be30e5592798f4b76dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-9fbca0ea0d13dccffd26Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-0900000000-04266a3610f2f6767b29Spectrum
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 IDHMDB0033027
FooDB IDFDB011019
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8536342
ChEBI ID175570
PubChem Compound ID10360893
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.