Showing Compound Tetramethylscutellarein (FDB002465)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:23 UTC

Update date

2020-02-24 19:10:31 UTC

Primary ID

FDB002465

Secondary Accession Numbers

FDB006978

Chemical Information

FooDB Name

Tetramethylscutellarein

Description

Tetramethylscutellarein belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, tetramethylscutellarein is considered to be a flavonoid. Tetramethylscutellarein is found, on average, in the highest concentration within sweet oranges (Citrus sinensis). Tetramethylscutellarein has also been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), herbal tea, herbs and spices, black tea, and green tea. This could make tetramethylscutellarein a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Tetramethylscutellarein.

CAS Number

1168-42-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
4', 5,6,7-Tetramethoxyflavone	HMDB
4',5,6,7-Tetramethoxy-flavone	HMDB
4',5,6,7-Tetramethoxyflavone	MeSH
4’,5,6,7-Tetramethoxyflavone	HMDB
5,6,7,4'-Tetramethoxyflavone	HMDB
5,6,7,4’-Tetramethoxyflavone	HMDB
5,6,7-Trimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one	HMDB
5,6,7-Trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one	HMDB
5-Methoxysalvigenin	HMDB
Flavone, 4',5,6,7-tetramethoxy-	biospider

Showing 1 to 10 of 19 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.01 g/L	ALOGPS
logP	3.17	ALOGPS
logP	2.34	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	15.41	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.82 m³·mol⁻¹	ChemAxon
Polarizability	36.03 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

C19H18O6

IUPAC name

5,6,7-trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

InChI Identifier

InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-10H,1-4H3

InChI Key

URSUMOWUGDXZHU-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

342.3426

Monoisotopic Molecular Weight

342.110338308

Classification

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

4p-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
Flavone
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
Pyranone
Alkyl aryl ether
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous ester
Oxacycle
Organoheterocyclic compound
Ether
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tetramethoxyflavone (CHEBI:34357 )
flavones (C14472 )
Flavones and Flavonols (C14472 )
Flavones and Flavonols (LMPK12111167 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Plant

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 66.66%; H 5.30%; O 28.04%	DFC
Melting Point	Mp 166-167° (dimorph.)	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Tetramethylscutellarein, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03di-0549000000-36230e769480442bc7e0	Spectrum
Predicted GC-MS	Tetramethylscutellarein, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-00di-0901000000-92a507468e91bbb0f99f	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-03ea-0696000000-2a2036cf1aa52e145023	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-01ox-0369000000-38efb629b1fb86a82bb8	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0009000000-378d17496375ca581aa0	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0009000000-1c1bec467a4824109868	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03e9-1494000000-282dead7c6482eb9cf13	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-ccd544873ea637418bc5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0009000000-498bca5d53bf1812d46a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-1391000000-d2ee0102f8e8757b6f0a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-c092851bf08ad86bb4d5	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002g-0049000000-72cca8335478dc91539f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0009000000-64ce196904b844e80563	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0009000000-b218ce495b244b76557b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufs-0369000000-3a05341a85bcb9bd8891	2021-09-24	View Spectrum