| Common Name |
Chalconaringenin
| Description |
Chalconaringenin is found in garden tomato. Chalconaringenin is isolated from tomato fruit cuticlesChalconaringenin belongs to the family of Phenylpropenes. These are compounds containing a phenylpropene moeity, which consists of a propene substituent bound to a phenyl group.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29631 (Chalconaringenin)
| Synonyms |
| Value |
Source |
2',4',6',4-TetrahydroxychalconeChEBI
2'4'6'4-TetrahydroxychalconeChEBI
IsosalipurpolChEBI
Naringenin chalconeChEBI
3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-2-propen-1-one, 9ciHMDB
2',4,4',6'-TetrahydroxychalconeMeSH
Naringenin chalcone, (e)-isomerMeSH
| Chemical Formlia |
C15H12O5
| Average Molecliar Weight |
272.2528
| Monoisotopic Molecliar Weight |
272.068473494
| IUPAC Name |
(2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
| Traditional Name |
naringenin chalcone
| CAS Registry Number |
5071-40-9
| SMILES |
OC1=CC=C(C=CC(=O)C2=C(O)C=C(O)C=C2O)C=C1
| InChI Identifier |
InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+
| InChI Key |
YQHMWTPYORBCMF-ZZXKWVIFSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as 2-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2-position.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Phenylpropanoids and polyketides
| Sub Class |
Linear 1,3-diarylpropanoids
| Direct Parent |
2-Hydroxychalcones
| Alternative Parents |
Cinnamylphenols
Hydroxycinnamic acids and derivatives
Acylphloroglucinols and derivatives
Styrenes
Benzoyl derivatives
Aryl ketones
1-hydroxy-4-unsubstituted benzenoids
1-hydroxy-2-unsubstituted benzenoids
Vinylogous acids
Enones
Acryloyl compounds
Polyols
Organic oxides
Hydrocarbon derivatives
| Substituents |
2'-hydroxychalcone
Cinnamylphenol
Hydroxycinnamic acid or derivatives
Acylphloroglucinol derivative
Benzenetriol
Phloroglucinol derivative
Benzoyl
Aryl ketone
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Acryloyl-group
Vinylogous acid
Enone
Alpha,beta-unsaturated ketone
Ketone
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic homomonocyclic compound
| Molecliar Framework |
Aromatic homomonocyclic compounds
| External Descriptors |
polyphenol (CHEBI:15413 )
chalcones (CHEBI:15413 )
chalcones (C06561 )
Chalcones and dihydrochalcones (C06561 )
Chalcones and dihydrochalcones (LMPK12120264 )
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point184 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.076 mg/mLALOGPS
logP2.66ALOGPS
logP3.98ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)7.75ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity74.8 m3·mol-1ChemAxon
Polarizability27.37 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| LC-MS/MS |
LC-MS/MS Spectrum – LC-ESI-QQ , negativesplash10-00di-0190000000-f40a3d639173b6ae573eView in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – LC-ESI-QQ , negativesplash10-0udi-0910000000-afe3bb20e73181050052View in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – LC-ESI-QQ , negativesplash10-014i-2900000000-37be5bc5a9f1bc38d302View in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – LC-ESI-QQ , negativesplash10-014i-7900000000-42ef7b65ce430e844b49View in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – LC-ESI-QTOF , positivesplash10-00di-0090000000-f174e512861692b4e263View in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – LC-ESI-QTOF , positivesplash10-0udj-0920000000-1bfd55f600a901a79c87View in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – LC-ESI-QTOF , positivesplash10-0udi-0900000000-79afec38b3dde07593f3View in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – LC-ESI-QTOF , positivesplash10-0gbc-9700000000-ed15b50aa1d66f06bf42View in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – , positivesplash10-0udi-0910000000-28987f355a39728ed8e4View in MoNA
| 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 |
Membrane
| 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 |
106
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000801
| KNApSAcK ID |
Not Available
| Chemspider ID |
4444447
| KEGG Compound ID |
C06561
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29631
| Metagene Link |
HMDB29631
| METLIN ID |
Not Available
| PubChem Compound |
5280960
| PDB ID |
Not Available
| ChEBI ID |
15413
Product: 1-Deoxynojirimycin
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 19244482