precursor metabolite

Showing entry for Quercetin

Identification

PhytoHub ID
PHUB000702
Name
Quercetin
Systematic Name
Not Available
Synonyms
  • 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one
  • 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
  • 3,5,7,3',4'-Pentahydroxyflavone
  • Meletin
  • Quercetine
  • Quercetol
  • Sophoretin
CAS Number
117-39-5
Average Mass
302.238
Monoisotopic Mass
302.042652662
Chemical Formula
C15H10O7
IUPAC Name
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
InChI Key
REFJWTPEDVJJIY-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
SMILES
OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.61e-01 g/l
LogS (ALOGPS)
-3.06
LogP (ALOGPS)
1.81
Hydrogen Acceptors
7
Hydrogen Donors
5
Rotatable Bond Count
1
Polar Surface Area
127.45000000000002
Refractivity
76.8622
Polarizability
28.51357629445238
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.9896446830151295
pKa (strongest acidic)
6.379031589669055
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Taxonomy as Metabolite

Metabolite Family
(Poly)phenol metabolites
Metabolite Class
Flavonoid metabolites
Metabolite Sub-class
Flavonols (parent and host metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
RutinPolyphenolsFlavonoidsFlavonolsShow Food Phytochemical
QuercetinPolyphenolsFlavonoidsFlavonolsShow Food Phytochemical
IsoquercitrinPolyphenolsFlavonoidsFlavonolsShow Food Phytochemical
Quercetin 4'-O-glucosidePolyphenolsFlavonoidsFlavonolsShow Food Phytochemical
Onion flavonolsPolyphenolsFlavonoidsFlavonolsShow Food Phytochemical
Cranberry flavonolsPolyphenolsFlavonoidsFlavonolsShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavones
Direct Parent Name
Flavonols
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Benzene and substituted derivatives", "Catechols", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Polyols", "Pyranones and derivatives", "Vinylogous acids"]
External Descriptor Annotations
["7-hydroxyflavonol", "Flavones and Flavonols", "flavonols", "pentahydroxyflavone"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3-hydroxyflavone", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "Chromone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Polyol", "Pyran", "Pyranone", "Vinylogous acid"]

Spectra from Phytohub

Food Sources

Food Sources of its Food Phytochemical(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Inter-Individual Variations in Metabolism

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