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Showing Compound Licopyranocoumarin (FDB018320)

Record Information
Version1.0
Creation date2010-04-08 22:13:38 UTC
Update date2019-11-26 03:16:01 UTC
Primary IDFDB018320
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameLicopyranocoumarin
DescriptionLicopyranocoumarin belongs to the class of organic compounds known as hydroxyisoflavonoids. These are organic compounds containing an isoflavonoid skeleton carrying one or more hydroxyl groups. Thus, licopyranocoumarin is considered to be a flavonoid. Licopyranocoumarin has been detected, but not quantified in, herbs and spices. This could make licopyranocoumarin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Licopyranocoumarin.
CAS Number117038-80-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.027 g/LALOGPS
logP2.6ALOGPS
logP2.66ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)8.49ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.45 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity101.4 m³·mol⁻¹ChemAxon
Polarizability39.87 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC21H20O7
IUPAC name3-(2,4-dihydroxyphenyl)-8-(hydroxymethyl)-5-methoxy-8-methyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one
InChI IdentifierInChI=1S/C21H20O7/c1-21(10-22)6-5-13-18(28-21)9-17-15(19(13)26-2)8-14(20(25)27-17)12-4-3-11(23)7-16(12)24/h3-4,7-9,22-24H,5-6,10H2,1-2H3
InChI KeyMOBCUWLJOZHPQL-UHFFFAOYSA-N
Isomeric SMILESCOC1=C2C=C(C(=O)OC2=CC2=C1CCC(C)(CO)O2)C1=C(O)C=C(O)C=C1
Average Molecular Weight384.3793
Monoisotopic Molecular Weight384.120902994
Classification
Description Belongs to the class of organic compounds known as hydroxyisoflavonoids. These are organic compounds containing an isoflavonoid skeleton carrying one or more hydroxyl groups.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassHydroxyisoflavonoids
Direct ParentHydroxyisoflavonoids
Alternative Parents
Substituents
  • Hydroxyisoflavonoid
  • Isoflav-3-enone skeleton
  • Linear pyranocoumarin
  • Pyranocoumarin
  • Pyranochromene
  • Coumarin
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Pyranone
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Lactone
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Organooxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxygen compound
  • Primary alcohol
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSLicopyranocoumarin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-1000-0319000000-f16b3e2cf3722865642eSpectrum
Predicted GC-MSLicopyranocoumarin, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-009l-3020090000-89f51c3dcb0bb9d294baSpectrum
Predicted GC-MSLicopyranocoumarin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-ca4dfc5a1bea410169412016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0019000000-68200b444ddbe5ec65972016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ot-0295000000-7dcef934ef3de92c20b92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-d601dca7d7fa36665ad82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05o0-0219000000-33dde0284dacae8fb6b42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2964000000-529557cab52cc28d3cb92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-a540fbd1ee00e0fab96e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-0009000000-896e0cc3433ad12d39ed2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03gr-0019000000-f9c6a6cd08511115a6882021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-d07d1bbe498d0feb188e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0059-0009000000-6ff9c780b8f7c47f5ac42021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05gr-0119000000-2cd83ec1a9edd693670d2021-09-24View Spectrum
NMRNot Available
ChemSpider ID109515
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID122851
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38874
CRC / DFC (Dictionary of Food Compounds) IDLJP19-I:LJP20-C
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00010042
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 IDNot Available
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