Rutin hydrate - ≥98%(T) , CAS No.207671-50-9

CAS: 207671-50-9 Cat. No.: R106911 Molecular Weight: 610.52 EC Number: 683-619-4 PubChem CID: 16218542

GRADE & PURITY ≥98%(T)

Synonyms

Rutin trihydrate, United States Pharmacopeia (USP) Reference Standard | HY-W013075 | Rutin trihydrate 1000 microg/mL in Acetonitrile | (dimethylamino)-acetyl chloride, hydrochloride | Syl-off 164 | 4H-1-Benzopyran-4-one, 3-((6-O-(6-deoxy-alpha-l-mannopyra

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

Rutin trihydrate, United States Pharmacopeia (USP) Reference Standard | HY-W013075 | Rutin trihydrate 1000 microg/mL in Acetonitrile | (dimethylamino)-acetyl chloride, hydrochloride | Syl-off 164 | 4H-1-Benzopyran-4-one, 3-((6-O-(6-deoxy-alpha-l-mannopyra

Specifications & Purity

≥98%(T)

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Canonical Smiles: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.O.O.O
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one;trihydrate
• InChIKey: NLLBWFFSGHKUSY-JPRRWYCFSA-N
• INCHI: 1S/C27H30O16.3H2O/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9;;;/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3;3*1H2/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-;;;/m0.../s1
• Isomeric SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.O.O.O
• WGK Germany: 3
• Alternate CAS: 153-18-4
• PubChem CID: 16218542
• Molecular Weight: 610.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavonoid glycosides
        • Level5 Flavonoid O-glycosides
          • Level6 Flavonoid-3-O-glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavonoid glycosides
• Intermediate Tree Nodes: Flavonoid O-glycosides
• Direct Parent: Flavonoid-3-O-glycosides
• Alternative Parents: 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Flavones O-glycosyl compounds Chromones Disaccharides Catechols Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Oxanes Benzene and substituted derivatives Vinylogous acids Heteroaromatic compounds Secondary alcohols Acetals Polyols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavonoid-3-o-glycoside - Hydroxyflavonoid - Flavone - 3'-hydroxyflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - O-glycosyl compound - Glycosyl compound - Disaccharide - Chromone - 1-benzopyran - Benzopyran - Catechol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Oxane - Vinylogous acid - Heteroaromatic compound - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Acetal - Polyol - Organic oxide - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (0 Activities)

Discover Target: ACHE

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Solubility: Solubility in water: Practically insoluble; Slightly soluble in Alcohol,Acetone
• Sensitivity: Light sensitive.
• Melt Point(°C): 195°C
• Molecular Weight: 664.600 g/mol
• Hydrogen Bond Donor Count: 13
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 6
• Exact Mass: 664.185 Da
• Monoisotopic Mass: 664.185 Da
• Topological Polar Surface Area: 269.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 1020.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 4

XLogP3

References

1. Dongwei Wei, Wuyong Sun, Mingren Huang, Xiaoning Zeng, Yun Chen, Zhiliang Yuan.  (2023)  Phenolic Characterization and Antioxidant Activity of Chrysanthemum indicum and Opisthopappus Shih during Different Growth Stages.  CHEMISTRY & BIODIVERSITY,  20  (7): (e202300370).  [PMID:37263981] [10.1002/cbdv.202300370]

2. Zhi-Ang Liu, Ya-Nan Zuo, Yinghui Xia, Jing Sun, Shuyun Zhu.  (2022)  Enhanced detection of ascorbic acid with cascaded fluorescence recovery of a dual-nanoquencher system.  Analytical Methods,  14  (37): (3632-3637).  [PMID:36052693] [10.1039/D2AY01019D]

3. Huang Hui, Xie Shuqian, Deng Lu, Yuan Jie, Yue Ruirui, Xu Jingkun.  (2022)  Fabrication of rGO/MXene-Pd/rGO hierarchical framework as high-performance electrochemical sensing platform for luteolin detection.  MICROCHIMICA ACTA,  189  (2): (1-10).  [PMID:35015150] [10.1007/s00604-021-05132-1]

4. Yue Chen, Likang Qin, Anyan Wen, Muhammad Mazhar, Hezhu Wang, Yong Zhu.  (2020)  Three-solvent extracting method comprehensively evaluates phenolics profile and antioxidant activities of Tartary buckwheat.  JOURNAL OF FOOD PROCESSING AND PRESERVATION,  45  (1): (e15020).  [PMID:] [10.1111/jfpp.15020]

5. Mengshuo Li, Gang Hu, Yangyang Chen.  (2015)  Evaluation of the antioxidant capacity of natural polyphenolic compounds using a macrocyclic Ni-(II) complex-catalysed Briggs–Rauscher reaction.  FOOD CHEMISTRY,      [PMID:26617044] [10.1016/j.foodchem.2015.11.004]

6. Songbai Liu, Yuanqing Fu, Si Nian.  (2014)  Buffering colour fluctuation of purple sweet potato anthocyanins to acidity variation by surfactants.  FOOD CHEMISTRY,      [PMID:24874351] [10.1016/j.foodchem.2014.04.029]

7. Huijie Zhang, Mingqin Kang, Hanqi Zhang, Yong Yu.  (2013)  Matrix solid phase dispersion extraction for determination of flavonoids in the flower of Chrysanthemum morifolium Ramat. by capillary zone electrophoresis.  Analytical Methods,  6  (3): (766-773).  [PMID:] [10.1039/C3AY41293H]

8. Junmei Fan, Ruitao Zhu, Wei Han, Hongfei Han, Liping Ding.  (2024)  A multi-wavelength cross-reactive fluorescent sensor ensemble for fingerprinting flavonoids in serum and urine.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:38290284] [10.1016/j.saa.2024.123893]

9. Xiaoling Wu, Wenkang Wei, Haimen Lin, Tong Wu, Wenzhen Zheng, Guorong Chen, Weiang Luo, Conghui Yuan, Birong Zeng, Yiting Xu, Lizong Dai.  (2024)  Flexible and stretchable photodetectors constructed by integrating photosensor, substrate, and electrode in one polymer matrix.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.151534]

10. Md. Abdul Khaleque, Md. Romzan Ali, Mohamed Aly Saad Aly, Md. Ikram Hossain, Kim Han Tan, Md. Abu Zaed, Rahman Saidur, Md. Mahbubur Rahman, Nabisab Mujawar Mubarak, Md. Zaved Hossain Khan.  (2024)  Highly sensitive electrochemical detection of ciprofloxacin using MXene (Ti3C2Tx)/poly (rutin) composite as an electrode material.  DIAMOND AND RELATED MATERIALS,      [PMID:] [10.1016/j.diamond.2024.111749]