Showing Compound 4',5,6-Trimethylscutellarein 7-glucoside (FDB020278)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:55 UTC

Update date

2019-11-26 03:18:43 UTC

Primary ID

FDB020278

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4',5,6-Trimethylscutellarein 7-glucoside

Description

4',5,6-Trimethylscutellarein 7-glucoside belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. 4',5,6-Trimethylscutellarein 7-glucoside has been detected, but not quantified in, fruits. This could make 4',5,6-trimethylscutellarein 7-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4',5,6-Trimethylscutellarein 7-glucoside.

CAS Number

17680-85-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 3 of 3 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.44 g/L	ALOGPS
logP	0.75	ALOGPS
logP	-0.077	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	153.37 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	120.49 m³·mol⁻¹	ChemAxon
Polarizability	49.39 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C24H26O11

IUPAC name

5,6-dimethoxy-2-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

InChI Identifier

InChI=1S/C24H26O11/c1-30-12-6-4-11(5-7-12)14-8-13(26)18-15(33-14)9-16(22(31-2)23(18)32-3)34-24-21(29)20(28)19(27)17(10-25)35-24/h4-9,17,19-21,24-25,27-29H,10H2,1-3H3

InChI Key

GCAYMASOWMSYII-UHFFFAOYSA-N

Isomeric SMILES

COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1

Average Molecular Weight

490.4566

Monoisotopic Molecular Weight

490.147511674

Classification

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Anisole
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Oxane
Monosaccharide
Vinylogous acid
Secondary alcohol
Ketone
Acetal
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Alcohol
Organic oxygen compound
Organic oxide
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

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 58.77%; H 5.34%; O 35.88%	DFC
Melting Point	Mp 172-175° (semisynthetic)	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	4',5,6-Trimethylscutellarein 7-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05fr-9303700000-f25718d4f0c9bd115b8a	Spectrum
Predicted GC-MS	4',5,6-Trimethylscutellarein 7-glucoside, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-06fr-5443039000-7aed76a02841c8ecc2f4	Spectrum
Predicted GC-MS	4',5,6-Trimethylscutellarein 7-glucoside, 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	splash10-0203-0009700000-f4ddfab38a22a881905c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01t9-0109000000-c437535a632e0f070669	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03fr-2469000000-364022ff551a678fa301	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002r-1205900000-bad9e951c87b6bd792d2	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-1109300000-df31ddff0b33e11b1913	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03fr-3249000000-f6f874bdabe06b950efe	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000900000-17ff811044a5a7c5a88e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0000900000-82bd97dfbca5a770a7c8	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01p9-0041900000-e1642d3ecb8f641aba38	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000900000-518f99accdb752528084	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000900000-ba421753c8be881dc846	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0001900000-7fa2ddc8df0b365f8561	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40512

CRC / DFC (Dictionary of Food Compounds) ID

CLX81-C:MNC19-I

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

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

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 4',5,6-Trimethylscutellarein 7-glucoside (FDB020278)

Structure for FDB020278 (4',5,6-Trimethylscutellarein 7-glucoside)