Quercetagetin (CED0008770)

Record Information

Version

1.0

Creation Date

2016-05-26 00:04:59 UTC

Update Date

2026-04-04 15:47:48 UTC

Accession Number

CHEM027917

Identification

Common Name

Quercetagetin

Class

Small Molecule

Description

Quercetagetin is an organic compound with the chemical formula $\text{C}_{15}\text{H}_{10}\text{O}_8$ and an average molecular weight of 318.24 g/mol. Quercetagetin belongs to the flavones, a subclass of flavonoids within the organic compounds. It is further categorized under the superclass of phenylpropanoids and polyketides. In industrial applications, this compound serves as a humectant. Quercetagetin is found in or released from 13 recorded sources across various categories. Within the realm of food, food processing, and cookware, it is associated with the preparation of malt, vinegar, wine or sparkling wine, molasses and the treatment of molasses, and cellar tools, among three additional sources. Additionally, the compound is identified in household cleaning and consumer products, specifically in tobacco pipes, tobacco product cases, other smoking requisites, pipe accessories, and non-electric simulated smoking devices.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(3,4-Dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4-benzopyrone	ChEBI
3,3',4',5,6,7-Hexahydroxyflavone	ChEBI
6-Hydroxyquercetin	ChEBI
3,5,6,7,3',4'-Hexamethoxyflavone	MeSH
3,5,6,7-Tetrahydroxy-2-(3,4-dihydroxyphenyl)-4H-1-benzopyran-4-one	MeSH
Quercetogetin	MeSH

Chemical Formula

C₁₅H₁₀O₈

Average Molecular Mass

318.235 g/mol

Monoisotopic Mass

318.038 g/mol

CAS Registry Number

90-18-6

IUPAC Name

2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4H-chromen-4-one

Traditional Name

quercetagetin

SMILES

OC1=CC2=C(C(O)=C1O)C(=O)C(O)=C(O2)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H

InChI Key

ZVOLCUVKHLEPEV-UHFFFAOYSA-N

Chemical Taxonomy

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

3-hydroxyflavone
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
6-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

flavonols (CHEBI:8695 )
hexahydroxyflavone (CHEBI:8695 )
flavonols (C10122 )
Flavones and Flavonols (C10122 )
Flavones and Flavonols (LMPK12112983 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	0.32 g/L	ALOGPS
logP	1.7	ALOGPS
logP	1.85	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.56	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.68 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	78.84 m³·mol⁻¹	ChemAxon
Polarizability	29.49 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0900-1212109000-3d0cb1e71bc3f80f051e	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0f79-0792000000-663986ef797f12ea62e8	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-01b9-0397000000-9ad48bd249a3aa567ce0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0g4j-0492000000-c7770d50d16d1d0b8084	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0009000000-e0804a88f8274e655f90	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0349000000-4d74a79028a275bf77d7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0l6r-4920000000-691c34c0f5798b9cc754	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0119000000-1642b5f1d7c819f7c757	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0479000000-ed9d9b0a589026bce21b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00xr-7940000000-0ef9c3a3a5bb3639b66c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0009000000-4329fbc3ab22500675af	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0619000000-3882a151bd0697d162f2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-06di-1920000000-e89690a0c34929e973b8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0009000000-9dd1047022f2116af963	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0009000000-c73aca74b75a03dfe2c4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-1912000000-282b925a12b2ab6547aa	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2621.0	Log mg/kg	[1500:4700]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
543	Cellar Tools	Food, food processing & cookware	Not Available
546	Molasses And Treatment Of Molasses	Food, food processing & cookware	Not Available
547	Preparation Of Malt	Food, food processing & cookware	Not Available
548	Preparation Of Vinegar	Food, food processing & cookware	Not Available
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
550	Preparation Of Wort	Food, food processing & cookware	Not Available
551	Processing Fish	Food, food processing & cookware	Not Available
553	Treatment Of Hops	Food, food processing & cookware	Not Available
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available
560	Other Smoking Requisites	Household cleaning & consumer products	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
566	Tobacco Pipes	Household cleaning & consumer products	Not Available
567	Tobacco Product Cases	Household cleaning & consumer products	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available
597	Chemosterilants	Agriculture & land management	Not Available
598	Fertiliser Distributors	Agriculture & land management	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
634	Buckles	Textiles, leather & furnishings	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
656	Snap Fasteners	Textiles, leather & furnishings	Not Available
658	Touch Fasteners	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	3-oxoacyl-acyl-carrier protein reductase	Q965D6	Plasmodium falciparum	Predicted (SEA)	0.311397
Click to view 3D structure	Sialidase	P10481	Clostridium perfringens	Predicted (SEA)	0.778492
Click to view 3D structure	Tyrosine-protein kinase transforming protein Fps	P00530	Fujinami sarcoma virus	Predicted (SEA)	0.311397
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	36.5113
Click to view 3D structure	Inositol polyphosphate multikinase	Q8NFU5	Humans	Predicted (SEA)	0.155698
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	9.57545
Click to view 3D structure	Alpha-ketoglutarate-dependent dioxygenase FTO	Q9C0B1	Humans	Predicted (SEA)	0.155698
Click to view 3D structure	Fatty acid synthase	Q965D7	Plasmodium falciparum	Predicted (SEA)	0.233548
Click to view 3D structure	Short transient receptor potential channel 5	Q9UL62	Humans	Predicted (SEA)	0.233548
Click to view 3D structure	ATP-dependent translocase ABCB1	P08183	Humans	Predicted (SEA)	2.95827
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	6.15009
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	2.72472
Click to view 3D structure	D-alanine--D-alanine ligase	Q1CTD3	Helicobacter pylori (strain HPAG1)	Predicted (SEA)	0.155698
Click to view 3D structure	Aldo-keto reductase family 1 member C21	Q91WR5	Mus musculus	Predicted (SEA)	0.155698
Click to view 3D structure	Gag-Pol polyprotein	Q7ZJM1	Human immunodeficiency virus 1	Predicted (SEA)	0.467095
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	0.934191
Click to view 3D structure	Amyloid-beta precursor protein	P05067	Humans	Predicted (SEA)	0.544945
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	5.83869
Click to view 3D structure	Inositol hexakisphosphate kinase 2	Q9UHH9	Humans	Predicted (SEA)	0.155698
Click to view 3D structure	Xanthine dehydrogenase/oxidase	P47989	Humans	Predicted (SEA)	0.233548
Click to view 3D structure	Aldo-keto reductase family 1 member B1	P15121	Humans	Predicted (SEA)	0.934191
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	3.73676
Click to view 3D structure	Enoyl-acyl-carrier protein reductase	Q965D5	Plasmodium falciparum	Predicted (SEA)	0.389246
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	2.64687
Click to view 3D structure	Cytochrome P450 1A1	P04798	Humans	Predicted (SEA)	1.94623