Showing Compound Desmosflavone (FDB017900)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:23 UTC

Update date

2019-11-26 03:15:24 UTC

Primary ID

FDB017900

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Desmosflavone

Description

Desmosflavone 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, desmosflavone is considered to be a flavonoid. Desmosflavone has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make desmosflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Desmosflavone.

CAS Number

14004-56-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
5-Hydroxy-7-methoxy-6,8-di-C-methylflavone	HMDB
5-Hydroxy-7-methoxy-6,8-dimethyl-2-phenyl-4H-1-benzopyran-4-one	HMDB
5-Hydroxy-7-methoxy-6,8-dimethyl-2-phenyl-4H-chromen-4-one	HMDB
5-Hydroxy-7-methoxy-6,8-dimethylflavon	HMDB
5-Hydroxy-7-methoxy-6,8-dimethylflavone	HMDB
Desmosflavone	db_source

Showing 1 to 6 of 6 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	4.01	ALOGPS
logP	4.18	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.45	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	85.5 m³·mol⁻¹	ChemAxon
Polarizability	31.84 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

C18H16O4

IUPAC name

5-hydroxy-7-methoxy-6,8-dimethyl-2-phenyl-4H-chromen-4-one

InChI Identifier

InChI=1S/C18H16O4/c1-10-16(20)15-13(19)9-14(12-7-5-4-6-8-12)22-18(15)11(2)17(10)21-3/h4-9,20H,1-3H3

InChI Key

PQZXFPBMXPGZMO-UHFFFAOYSA-N

Isomeric SMILES

COC1=C(C)C2=C(C(=O)C=C(O2)C2=CC=CC=C2)C(O)=C1C

Average Molecular Weight

296.3172

Monoisotopic Molecular Weight

296.104859

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

7-methoxyflavonoid-skeleton
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Organoheterocyclic compound
Oxacycle
Ether
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110174 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Biological role:

Nutrient

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 72.96%; H 5.44%; O 21.60%	DFC
Melting Point	Mp 212-214°	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	Desmosflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00lr-0690000000-2b91d3730e8b1d1813cc	Spectrum
Predicted GC-MS	Desmosflavone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0udi-3779000000-4af2447f90d11c2fee95	Spectrum
Predicted GC-MS	Desmosflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-cc5c4dcad5f5d15e7e99	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0090000000-d9056744f7058060e4e5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfs-3980000000-861b3aa6559b48e18457	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-c73d198f814e2725f2a2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0190000000-2689167eb7b1152358bf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-5950000000-7c090be224e193417752	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-70646ad601081a81cd3e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0090000000-68bd87689a9da23a34f3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uei-0190000000-66b230917a9c83b66e41	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-07b69361bd7201de7635	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f7k-0090000000-301b6d7453b5ea95aadf	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

328117

ChEMBL ID

CHEMBL51162

KEGG Compound ID

Not Available

Pubchem Compound ID

369598

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38518

CRC / DFC (Dictionary of Food Compounds) ID

LBQ26-J:LBQ27-K

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00004087

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Black tea	Expected but not quantified	Not Available	DFC CODES
Green tea	Expected but not quantified	Not Available	DFC CODES
Herbal tea	Expected but not quantified	Not Available	DFC CODES
Red tea	Expected but not quantified	Not Available	DFC CODES