Vitexin 2''-O-p-coumarate - ≥98% , CAS No.59282-55-2

CAS: 59282-55-2 Cat. No.: V947139 PubChem CID: 101422334

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C=CC(=O)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O
• IUPAC Name: [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• InChIKey: FJGOEBQRHWKKJH-HORBVDEJSA-N
• INCHI: 1S/C30H26O12/c31-13-22-26(38)27(39)30(42-23(37)10-3-14-1-6-16(32)7-2-14)29(41-22)25-19(35)11-18(34)24-20(36)12-21(40-28(24)25)15-4-8-17(33)9-5-15/h1-12,22,26-27,29-35,38-39H,13H2/b10-3+/t22-,26-,27+,29+,30-/m1/s1
• Isomeric SMILES: C1=CC(=CC=C1/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O
• PubChem CID: 101422334

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavonoid glycosides
        • Level5 Flavonoid C-glycosides
          • Level6 Flavonoid 8-C-glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavonoid glycosides
• Intermediate Tree Nodes: Flavonoid C-glycosides
• Direct Parent: Flavonoid 8-C-glycosides
• Alternative Parents: 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Flavones Phenolic glycosides Coumaric acid esters Cinnamic acid esters Coumaric acids and derivatives Hexoses C-glycosyl compounds Chromones Styrenes 1-hydroxy-2-unsubstituted benzenoids Pyranones and derivatives Fatty acid esters Oxanes Vinylogous acids Heteroaromatic compounds Enoate esters 1,2-diols Secondary alcohols Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Hydrocarbon derivatives Carbonyl compounds Organic oxides Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavonoid-8-c-glycoside - Hydroxyflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Flavone - Phenolic glycoside - Coumaric acid ester - Hydroxycinnamic acid or derivatives - Hexose monosaccharide - Cinnamic acid ester - Cinnamic acid or derivatives - Coumaric acid or derivatives - C-glycosyl compound - Glycosyl compound - Chromone - 1-benzopyran - Benzopyran - Styrene - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Pyran - Oxane - Monosaccharide - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous acid - Heteroaromatic compound - Secondary alcohol - 1,2-diol - Carboxylic acid ester - Ether - Dialkyl ether - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Organooxygen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Alcohol - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as flavonoid 8-c-glycosides. These are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.
• 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

Chemical and Physical Properties

• Molecular Weight: 578.500 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 7
• Exact Mass: 578.142 Da
• Monoisotopic Mass: 578.142 Da
• Topological Polar Surface Area: 203.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1010.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1