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QUERCITRIN structure
QUERCITRIN structure

QUERCITRIN

Iupac Name:2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CAS No.: 522-12-3
Molecular Weight:448.38
Modify Date.: 2022-11-07 06:36
Introduction: Quercitrin is a natural compound found in Tartary buckwheat with a potential anti-inflammation effect that is used to treat heart and vascular conditions.IC50 value:Target:In vitro: There were significant increases in caspase-3 activity, loss of MMP, and increases in the apoptotic cell population in response to quercitrin in DLD-1 colon cancer cells in a time- and dose-dependent manner. [1] In vivo: ICR mice received CCl4 intraperitoneally with or without quercitrin co-administration for View more+
1. Names and Identifiers
1.1 Name
QUERCITRIN
1.2 Synonyms

[522-12-3] 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-α-L-mannopyranoside hydrate (1:1) 208-322-5 3,3′,4′,5,7-Pentahydroxyflavone 3-α-L-rhamnoside 3-[(6-deoxy-alpha-l-mannopyranosyl)-oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy 3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one 3-O-α-L-Rhamnopyranosylquercetin -4h-1-benzopyran-4-one 4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy- 4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-, hydrate (1:1) 4h-1-benzopyran-4-one,3-((6-deoxy-alpha-l-mannopyranosyl)oxy)-2-(3,4-dihydroxy 5,7,3′,4′-Tetrahydroxyflavone 3-O-α-L-rhamnoside 7-dihydroxy-phenyl)- C.I. 75720 c.i.75720 MFCD11046027 NSC 9221 Quercetin 3-O-rhamnoside Quercetin 3-O-α-L-rhamnopyranoside Quercetin 3-O-α-L-rhamnoside Quercetin 3-O-α-rhamnopyranoside Quercetin 3-O-α-rhamnoside Quercetin 3-rhamnopyranoside Quercetin 3-rhamnoside Quercetin 3-α-L-rhamnoside Quercetin 3-α-rhamnoside Quercetin rhamnoside Quercetin-3-O-rhamnoside Quercimelin Quercitrin hydrate Quercitroside WA 17779

1.3 CAS No.
522-12-3
1.4 CID
5280459
1.5 EINECS(EC#)
208-322-5
1.6 Molecular Formula
C21H20O11 (isomer)
1.7 Inchi
InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
1.8 InChkey
OXGUCUVFOIWWQJ-HQBVPOQASA-N
1.9 Canonical Smiles
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
1.10 Isomers Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
2. Properties
3.1 Density
1.79
3.1 Melting point
174-183°C
3.1 Boiling point
814°Cat760mmHg
3.1 Refractive index
1.775
3.1 Flash Point
288.3°C
3.1 Precise Quality
448.10100
3.1 PSA
190.28000
3.1 logP
0.48870
3.1 AnalyticLaboratory Methods
ONE OF THE CONSTITUENTS OF TETRAPANAX PAPYRIFERUM IDENTIFIED BY HIGH PERFORMANCE LIQUID CHROMATOGRAPHY WAS QUERCITRIN;.
3.2 Storage
2-8°C
3.3 Chemical Properties
Yellow solid
3.4 Color/Form
Yellow powder
3.5 Physical
Solid
3.6 pKa
6.17±0.40(Predicted)
3.7 Water Solubility
PRACTICALLY INSOL IN COLD WATER, ETHER; SOL IN ALCOHOL; MODERATELY SOL IN HOT WATER; SOL IN AQ ALKALINE SOLN
3.8 Spectral Properties
MAX ABSORPTION (ETHANOL): 350 NM (LOG E= 4.18), 258 NM (LOG E= 4.30)
UV: 6-925 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York)
3.9 Stability
IN AQ ALKALINE SOLN INTENSE YELLOW COLOR WHICH IS OXIDIZED BY AIR TO BROWN
3.10 StorageTemp
2-8°C
3. Use and Manufacturing
4.1 Definition
ChEBI: A quercetin O-glycoside that is quercetin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage. QUERCITRIN Preparation Products And Raw materials Preparation Products
4.2 Methods of Manufacturing
EXTRACTION (AS MIXTURE WITH QUERCETIN;) FROM BARK OF QUECUS TINCTORIA WITH HIGH PRESSURE STEAM
4.3 Usage
antiinflammatory, antioxidant, antihemmorrhagic
4. Safety and Handling
5.1 WGK Germany
3
5.1 RTECS
UZ5950000
5.1 Safety

Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.
Safety Information of Quercitrin (522-12-3):
WGK Germany: 3
RTECS: UZ5950000

5.2 Specification

Quercitrin (522-12-3) is a glycoside formed from the flavonoid quercetin and the deoxy sugar rhamnose. It is a constituent of the dye quercitron.

5.3 Toxicity
1.    

mma-sat 166 nmol/plate

    MUREAV    Mutation Research. 54 (1978),297.
2.    

ipr-mus LD50:200 mg/kg

    NTIS**    National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) AD277-689 .
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

8. Precursor and Product
9. Computational chemical data
  • Molecular Weight: 448.38g/mol
  • Molecular Formula: C21H20O11
  • Compound Is Canonicalized: True
  • XLogP3-AA: 0.9
  • Exact Mass: 448.10056145
  • Monoisotopic Mass: 448.10056145
  • Complexity: 741
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 7
  • Hydrogen Bond Acceptor Count: 11
  • Topological Polar Surface Area: 186
  • Heavy Atom Count: 32
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWGl4BUPuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==
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