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Showing Compound Pinostrobin 5-glucoside (FDB020266)

Record Information
Version1.0
Creation date2010-04-08 22:14:54 UTC
Update date2019-11-26 03:18:42 UTC
Primary IDFDB020266
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePinostrobin 5-glucoside
DescriptionPinostrobin 5-glucoside belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Thus, pinostrobin 5-glucoside is considered to be a flavonoid. Pinostrobin 5-glucoside has been detected, but not quantified in, fruits. This could make pinostrobin 5-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pinostrobin 5-glucoside.
CAS Number115799-14-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility1.24 g/LALOGPS
logP0.73ALOGPS
logP0.37ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)12.19ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area134.91 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity105.94 m³·mol⁻¹ChemAxon
Polarizability43.62 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC22H24O9
IUPAC name7-methoxy-2-phenyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one
InChI IdentifierInChI=1S/C22H24O9/c1-28-12-7-15-18(13(24)9-14(29-15)11-5-3-2-4-6-11)16(8-12)30-22-21(27)20(26)19(25)17(10-23)31-22/h2-8,14,17,19-23,25-27H,9-10H2,1H3
InChI KeyPKWCARAECWHBCL-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC2=C(C(=O)CC(O2)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1
Average Molecular Weight432.4206
Monoisotopic Molecular Weight432.142032366
Classification
Description Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid O-glycosides
Alternative Parents
Substituents
  • Flavonoid-5-o-glycoside
  • Flavonoid o-glycoside
  • 7-methoxyflavonoid-skeleton
  • Flavanone
  • Flavan
  • Phenolic glycoside
  • Hexose monosaccharide
  • Chromone
  • Glycosyl compound
  • O-glycosyl compound
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Aryl ketone
  • Aryl alkyl ketone
  • Anisole
  • Alkyl aryl ether
  • Oxane
  • Monosaccharide
  • Benzenoid
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Ketone
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Acetal
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Primary alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPinostrobin 5-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-074i-9314400000-da41bdb64f32e37e92f4Spectrum
Predicted GC-MSPinostrobin 5-glucoside, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-3284149000-3f5464b2373485efb6cdSpectrum
Predicted GC-MSPinostrobin 5-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0g59-0291700000-5ca7b25c7db9761fd4052017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-1690000000-68ec0265e31813d9dd802017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v4i-0920000000-dbf89a717a8e47c4678a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00lr-0161900000-dc49340fca779a08472f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1190200000-cf1611783a8ec887f4542017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uxr-3490000000-b1dac3766999309523422017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0003900000-ed0569995fcd39f3bca12021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0009000000-a800ac1156415b04295b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ti-0809000000-98ce8a1be3ef29dd45982021-09-25View Spectrum
NMRNot Available
ChemSpider ID24846298
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID14841120
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40503
CRC / DFC (Dictionary of Food Compounds) IDCNM52-F:MMZ23-J
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00008484
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