| Common Name |
3-Hydroxyphloretin
| Description |
3-Hydroxyphloretin is a polyphenol compound found in foods of plant origin (PMID: 20428313 ).3-Hydroxyphloretin belongs to the family of Acetophenones. These are organic compounds containing the acetophenone structure.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29253 (3-Hydroxyphloretin)
| Synonyms |
| Value |
Source |
3,4,2',4',6'-PentahydroxydihydrochalconeHMDB
| Chemical Formlia |
C15H14O6
| Average Molecliar Weight |
290.2681
| Monoisotopic Molecliar Weight |
290.07903818
| IUPAC Name |
3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
| Traditional Name |
3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
| CAS Registry Number |
Not Available
| SMILES |
OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C(O)=C2)C(O)=C1
| InChI Identifier |
InChI=1S/C15H14O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1,3,5-7,16-17,19-21H,2,4H2
| InChI Key |
CNABJBYLQABXJR-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as chalcones and dihydrochalcones. These are organic compounds containing 1,3-Diphenylpropenone (benzylideneacetophenone), ArCH=CH(=O)Ar,or its derivatives formed by substitution.
| Kingdom |
Organic compounds
| Super Class |
Phenylpropanoids and polyketides
| Class |
Linear 1,3-diarylpropanoids
| Sub Class |
Chalcones and dihydrochalcones
| Direct Parent |
Chalcones and dihydrochalcones
| Alternative Parents |
Cinnamylphenols
2-Hydroxy-dihydrochalcones
Butyrophenones
Acylphloroglucinols and derivatives
Acetophenones
Catechols
Benzoyl derivatives
Aryl alkyl ketones
Vinylogous acids
Polyols
Hydrocarbon derivatives
| Substituents |
Chalcone or dihydrochalcone
Cinnamylphenol
2'-hydroxy-dihydrochalcone
Butyrophenone
Acylphloroglucinol derivative
Phloroglucinol derivative
Benzenetriol
Acetophenone
Aryl alkyl ketone
Aryl ketone
1,2-diphenol
Benzoyl
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Polyol
Ketone
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound
| Molecliar Framework |
Aromatic homomonocyclic compounds
| External Descriptors |
Chalcones and dihydrochalcones (LMPK12120534 )
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.2 mg/mLALOGPS
logP1.78ALOGPS
logP3.59ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)7.99ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area118.22 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity75.69 m3·mol-1ChemAxon
Polarizability28.68 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
115
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000087
| KNApSAcK ID |
C00007942
| Chemspider ID |
9953627
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29253
| Metagene Link |
HMDB29253
| METLIN ID |
Not Available
| PubChem Compound |
11778945
| PDB ID |
Not Available
| ChEBI ID |
562298
Product: Fevipiprant
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]
|
PMID: 2299641
