Showing Compound Tamarixetin (FDB016383)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:24 UTC

Update date

2019-11-26 03:13:09 UTC

Primary ID

FDB016383

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Tamarixetin

Description

Tamarixetin 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. Thus, tamarixetin is considered to be a flavonoid lipid molecule. Tamarixetin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Tamarixetin has been detected, but not quantified in, fats and oils. This could make tamarixetin a potential biomarker for the consumption of these foods.

CAS Number

603-61-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
3,5,7-Trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyrone	ChEBI
4'-Methoxy-3,3',5,7-tetrahydroxyflavone	ChEBI
4'-Methoxyquercetin	ChEBI
Quercetin 4'-methyl ether	ChEBI
3-O-alpha-L-Rhamnopyranosyl-1-2-beta-D-glucopyranoside	MeSH
3-O-Rhamnopyranosyl-1-2-glucopyranoside	MeSH
3,3',5,7-Tetrahydroxy-4'-methoxyflavone	HMDB
3,5,7-Trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one	db_source
3',5,7-Trihydroxy-4'-methoxyflavonol	db_source
4'-O-Methylquercetin	biospider
Tamarixetin	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	1.95	ALOGPS
logP	2.3	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.38	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	81.34 m³·mol⁻¹	ChemAxon
Polarizability	30.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C16H12O7

IUPAC name

3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one

InChI Identifier

InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3

InChI Key

FPLMIPQZHHQWHN-UHFFFAOYSA-N

Isomeric SMILES

COC1=C(O)C=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

Average Molecular Weight

316.2623

Monoisotopic Molecular Weight

316.058302738

Classification

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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavonols

Alternative Parents

Substituents

4p-methoxyflavonoid-skeleton
3-hydroxyflavone
3'-hydroxyflavonoid
3-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Benzenoid
Monocyclic benzene moiety
Pyran
Vinylogous acid
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monomethoxyflavone (CHEBI:67492 )
tetrahydroxyflavone (CHEBI:67492 )
7-hydroxyflavonol (CHEBI:67492 )
flavonols (C10188 )
Flavones and Flavonols (C10188 )
Flavones and Flavonols (LMPK12110606 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	C 60.76%; H 3.82%; O 35.41%	DFC
Melting Point	Mp 260° (256-257°)	DFC
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Tamarixetin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000i-0982000000-0c3bd33d3273e7209cb0	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 22V, positive	splash10-0udi-0069000000-12ca06defbfe94b012ff	2020-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-IT 22V, positive	splash10-0udi-0069000000-5e642db9fb9166a96b97	2020-07-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0009000000-ee600f380740a4cd032c	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0219000000-7349443b075abc882e43	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uk9-6930000000-bcaa7a3bc0433f070acf	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-133ea2a8f737a2b1aca7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0149000000-1732a279b4f6efd51272	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f7d-3980000000-4aa28dc2b5b6c05d329c	2016-08-03	View Spectrum