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Showing Compound Isolicopyranocoumarin (FDB014165)

Record Information
Version1.0
Creation date2010-04-08 22:11:07 UTC
Update date2019-11-26 03:09:36 UTC
Primary IDFDB014165
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsolicopyranocoumarin
DescriptionIsolicopyranocoumarin belongs to the class of organic compounds known as hydroxyisoflavonoids. These are organic compounds containing an isoflavonoid skeleton carrying one or more hydroxyl groups. Isolicopyranocoumarin has been detected, but not quantified in, herbs and spices. This could make isolicopyranocoumarin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isolicopyranocoumarin.
CAS Number197303-94-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.025 g/LALOGPS
logP2.91ALOGPS
logP2.64ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)8.49ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.45 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity101.22 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)-7-hydroxy-5-methoxy-8,8-dimethyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one
InChI IdentifierInChI=1S/C21H20O7/c1-21(2)18(24)8-14-17(28-21)9-16-13(19(14)26-3)7-12(20(25)27-16)11-5-4-10(22)6-15(11)23/h4-7,9,18,22-24H,8H2,1-3H3
InChI KeyJHGBGRLHQJNGPN-UHFFFAOYSA-N
Isomeric SMILESCOC1=C2C=C(C(=O)OC2=CC2=C1CC(O)C(C)(C)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
  • Isoflav-3-enone skeleton
  • Hydroxyisoflavonoid
  • Pyranocoumarin
  • Linear pyranocoumarin
  • Pyranochromene
  • 2,2-dimethyl-1-benzopyran
  • Coumarin
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Resorcinol
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Pyranone
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Lactone
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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-MSIsolicopyranocoumarin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-066r-0019000000-7ac2d294f9f8b1dad96eSpectrum
Predicted GC-MSIsolicopyranocoumarin, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-3010090000-13d18754c6bf2ba6c212Spectrum
Predicted GC-MSIsolicopyranocoumarin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-849011a5f4672c239b642016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0009000000-5d63bd1f37603096dfa02016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00n0-5197000000-ed2136f6dd35123ea2872016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-803d3ca6f0d7f20497d52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0230-6229000000-6d6fa8fc5d6b2e84c4a02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-5491000000-2e1b224c6d954f3123c02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-97ce302200d2a34352d52021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-0009000000-037959858be9385d3f512021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03y0-0019000000-59fd4b65852bf675ae682021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-d07d1bbe498d0feb188e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f89-0019000000-65d6dea52426710388842021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f80-0139000000-57623059db82e485686e2021-09-24View Spectrum
NMRNot Available
ChemSpider ID8985345
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10810040
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35479
CRC / DFC (Dictionary of Food Compounds) IDLJP19-I:JOJ34-S
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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
No data available in table
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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