QUERCETIN AND QUERCITRON
General Information
| Synonyms: | CI NATURAL YELLOW 10 |
| Chemical Names: | 3,3',4',5,7-PENTAHYDROXYFLAVONE 3-RHAMNOSIDE AND ITS AGLYCON; QUERCITRIN |
| CAS number: | 117-39-5 (QUERCETIN) |
| Functional Class: |
Food Additives COLOUR |
From apps.who.int
Evaluations
| Evaluation year: | 1977 |
| ADI: | NO ADI ALLOCATED |
| Meeting: | 28 |
| Specs Code: | W |
| Report: | TRS 617-JECFA 21/21 |
| Tox Monograph: | FAS 70.36/NMRS 46A-JECFA 13/18 (1969) |
| Specification: | WITHDRAWN (1984) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5280343 |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one |
| InChI | 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 |
| InChI Key | REFJWTPEDVJJIY-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O |
| Molecular Formula | C15H10O7 |
| Wikipedia | quercetin |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 302.238 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 1 |
| Complexity | 488.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w O A A A A A A A A A A A A A A A A A A A A A A A A A A w Y I A A A A A A A A C B Q A A A G g A A C A A A D A S A m A A w B o A A B g C I A q B S A A I C C A A k I A A I i A F G i M g N J z a G N R q C e W G l 4 B U J u Q f I 7 L z O I A A B C A A I Q A B A A A I Q A B C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 127.0 |
| Monoisotopic Mass | 302.043 |
| Exact Mass | 302.043 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.5711 |
| Human Intestinal Absorption | HIA+ | 0.9650 |
| Caco-2 Permeability | Caco2- | 0.8957 |
| P-glycoprotein Substrate | Substrate | 0.5629 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9297 |
| Non-inhibitor | 0.8382 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9310 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5892 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7898 |
| CYP450 2D6 Substrate | Non-substrate | 0.9116 |
| CYP450 3A4 Substrate | Non-substrate | 0.6530 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9106 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5823 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9287 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9025 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.6951 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5822 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9781 |
| Non-inhibitor | 0.8161 | |
| AMES Toxicity | Non AMES toxic | 0.7220 |
| Carcinogens | Non-carcinogens | 0.9450 |
| Fish Toxicity | High FHMT | 0.9564 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9961 |
| Honey Bee Toxicity | High HBT | 0.6330 |
| Biodegradation | Not ready biodegradable | 0.8672 |
| Acute Oral Toxicity | II | 0.7348 |
| Carcinogenicity (Three-class) | Non-required | 0.6750 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9994 | LogS |
| Caco-2 Permeability | 0.2245 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.0200 | LD50, mol/kg |
| Fish Toxicity | 0.4787 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6854 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Flavonoids |
| Subclass | Flavones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Flavonols |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 3-hydroxyflavone - 3'-hydroxyflavonoid - 3-hydroxyflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Hydroxyflavonoid - Chromone - Benzopyran - 1-benzopyran - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyranone - Benzenoid - Monocyclic benzene moiety - Pyran - Heteroaromatic compound - Vinylogous acid - Oxacycle - Organoheterocyclic compound - Polyol - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as flavonols. These are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. |
From ClassyFire