Record Information
Version1.0
Creation Date2016-05-26 03:36:34 UTC
Update Date2016-11-09 01:20:45 UTC
Accession NumberCHEM032669
Identification
Common NamePollenin A
ClassSmall Molecule
DescriptionA pentahydroxyflavone that is kaempferol substituted by a hydroxy group at position 8. It is a natural flavonoid from flaxseed which exerts antioxidant, anti-inflammatory and anticancer activities.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
3,4',5,7,8-PentahydroxyflavoneChEBI
3,5,7,8-Tetrahydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-oneChEBI
8-HydroxykaempferolChEBI
Chemical FormulaC15H10O7
Average Molecular Mass302.238 g/mol
Monoisotopic Mass302.043 g/mol
CAS Registry Number25134-24-1
IUPAC Name3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Traditional Nameherbacetin
SMILESOC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C(O)=C2O1
InChI IdentifierInChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H
InChI KeyZDOTZEDNGNPOEW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavones
Direct ParentFlavonols
Alternative Parents
Substituents
  • 3-hydroxyflavone
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • 8-hydroxyflavonoid
  • Hydroxyflavonoid
  • Chromone
  • 1-benzopyran
  • Benzopyran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Phenol
  • Benzenoid
  • Pyran
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Heteroaromatic compound
  • 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 Solubility0.28 g/LALOGPS
logP1.79ALOGPS
logP2.16ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)6.6ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.45 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity76.86 m³·mol⁻¹ChemAxon
Polarizability28.44 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0029000000-8ec48aa57dbc1697bc1eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-1189000000-481f147f285de391c204Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0096-8920000000-705af9ac9c998188f54cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0019000000-8b409957c0fba3c139a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1359000000-0bf2faba3c8fc1a5d1a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ul3-6930000000-26ed385dc7cf4eeb90b8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0009000000-83a0d85bdd6b793b4e43Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0009000000-75743e51031629a2d65cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1912000000-02ee1f4d726feb220c15Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-7352bf03176af4ef7a6bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0619000000-289464203e23dd335b78Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gi3-2921000000-f35302da0cef821a6875Spectrum
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 IDHMDB0303704
FooDB IDFDB018892
Phenol Explorer IDNot Available
KNApSAcK IDC00001048
BiGG IDNot Available
BioCyc IDCPD-14867
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkHerbacetin
Chemspider ID4444174
ChEBI ID27673
PubChem Compound IDNot Available
Kegg Compound IDC02806
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23063593
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24081687
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=26297979
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=26676750
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=26923730
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=29029040
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=29653099
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=30899386
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=31075281
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=31356124
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=31436895
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=31724441
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=32746637