Salviaflaside - Moligand™, ≥98% , CAS No.178895-25-5

CAS: 178895-25-5 Cat. No.: S664589 Molecular Weight: 522.46

GRADE & PURITY Moligand™, ≥98%

Synonyms

(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6- | (hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxypropanoic acid | (R-(E))-alpha-((3-(3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)-3,4- | di

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Overview

Salviaflaside is a main bioactive component of Spica Prunellae.

Specifications

Synonyms

(2R)-3-(3, 4-dihydroxyphenyl)-2-[(E)-3-[4-hydroxy-3-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6- | (hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxypropanoic acid | (R-(E))-alpha-((3-(3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)-3, 4- | di

Specifications & Purity

Moligand™, ≥98%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O)O)O
• IUPAC Name: (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxypropanoic acid
• InChIKey: DSMWJDJWYGMEBO-PRFRQLEPSA-N
• INCHI: 1S/C24H26O13/c25-10-18-20(30)21(31)22(32)24(37-18)36-16-8-11(1-5-14(16)27)3-6-19(29)35-17(23(33)34)9-12-2-4-13(26)15(28)7-12/h1-8,17-18,20-22,24-28,30-32H,9-10H2,(H,33,34)/b6-3+/t17-,18-,20-,21+,22-,24-/m1/s1
• Isomeric SMILES: C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
• Molecular Weight: 522.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Phenolic glycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Phenolic glycosides
• Alternative Parents: Cinnamic acid esters Coumaric acids and derivatives Hexoses O-glycosyl compounds Phenylpropanoic acids Catechols Styrenes Phenol ethers Phenoxy compounds Fatty acid esters 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives Oxanes Enoate esters Secondary alcohols Polyols Carboxylic acids Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives Primary alcohols Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - Cinnamic acid or derivatives - Coumaric acid or derivatives - Hexose monosaccharide - Hydroxycinnamic acid or derivatives - Cinnamic acid ester - O-glycosyl compound - 3-phenylpropanoic-acid - Phenoxy compound - Catechol - Phenol ether - Styrene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Phenol - Dicarboxylic acid or derivatives - Monosaccharide - Fatty acyl - Oxane - Monocyclic benzene moiety - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Secondary alcohol - Oxacycle - Acetal - Carboxylic acid - Organoheterocyclic compound - Carboxylic acid derivative - Polyol - Hydrocarbon derivative - Organic oxide - Alcohol - Primary alcohol - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
• 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

• Sensitivity: Light sensitive；Moisture sensitive
• Molecular Weight: 522.500 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 10
• Exact Mass: 522.137 Da
• Monoisotopic Mass: 522.137 Da
• Topological Polar Surface Area: 224.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 791.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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