ContaminantDB: Chalconaringenin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 20:58:42 UTC

Update Date

2016-11-09 01:17:41 UTC

Accession Number

CHEM023329

Identification

Common Name

Chalconaringenin

Class

Small Molecule

Description

A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' ,4, 4', and 6' respectively.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2',4',6',4-Tetrahydroxychalcone	ChEBI
2'4'6'4-Tetrahydroxychalcone	ChEBI
Isosalipurpol	ChEBI
Naringenin chalcone	ChEBI
2',4,4',6'-Tetrahydroxychalcone	Kegg
Naringenin chalcone, (e)-isomer	MeSH
3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-2-propen-1-one, 9ci	HMDB

Chemical Formula

C₁₅H₁₂O₅

Average Molecular Mass

272.253 g/mol

Monoisotopic Mass

272.068 g/mol

CAS Registry Number

73692-50-9

IUPAC Name

(2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one

Traditional Name

naringenin chalcone

SMILES

OC1=CC=C(\C=C\C(=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

belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxychalcones

Alternative Parents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

polyphenol (CHEBI:15413 )
chalcones (CHEBI:15413 )
chalcones (C06561 )
Chalcones and dihydrochalcones (C06561 )
Chalcones and dihydrochalcones (LMPK12120264 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.076 g/L	ALOGPS
logP	2.66	ALOGPS
logP	3.98	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.99	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	74.8 m³·mol⁻¹	ChemAxon
Polarizability	27.37 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1960000000-9097b1de0c14d45c5542	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-0002-1001490000-e95c55e7dac061c94089	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0udi-0910000000-28987f355a39728ed8e4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-00di-0190000000-f40a3d639173b6ae573e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0udi-0910000000-afe3bb20e73181050052	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-014i-2900000000-37be5bc5a9f1bc38d302	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-014i-7900000000-42ef7b65ce430e844b49	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00di-0090000000-f174e512861692b4e263	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0udj-0920000000-1bfd55f600a901a79c87	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0udi-0900000000-79afec38b3dde07593f3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0gbc-9700000000-ed15b50aa1d66f06bf42	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0udi-0910000000-28987f355a39728ed8e4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 25V, Positive	splash10-0udj-0920000000-1bfd55f600a901a79c87	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-00di-0090000000-f174e512861692b4e263	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0900000000-73a5344932a9ca8351f8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-0gbc-9800000000-91db3ba3ab52b818bda8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Negative	splash10-014i-7900000000-42ef7b65ce430e844b49	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-014i-2900000000-37be5bc5a9f1bc38d302	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-00di-0190000000-f40a3d639173b6ae573e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 25V, Negative	splash10-0udi-0910000000-7ac383936fce20bb627c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-00di-0190000000-937a14a3c560723f4aba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0190000000-a136c12a30ff8100fd0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kmj-0970000000-c891c7a89172d11fb384	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uy0-2900000000-ceae18eec98b8371efce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0390000000-ba4a03caa04723dce75e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-0930000000-e887b684ab63fe1aa31b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-2910000000-5da59f37859348864408	Spectrum