Curculigoside - Moligand™,10mM in DMSO , CAS No.85643-19-2

CAS: 85643-19-2 Cat. No.: C426379 Formula: C₂₂H₂₆O₁₁ Molecular Weight: 466.44

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl2,6-dimethoxybenzoate | A6S7X76UM5 | beta-D-Glucopyranoside, 2-[[(2,6-dimethoxybenzoyl)oxy]methyl]-4-hydroxyphenyl | s5457 | HY-N0705 | C3504 | beta-D-Glucopyranosi

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl2,6-dimethoxybenzoate | A6S7X76UM5 | beta-D-Glucopyranoside, 2-[[(2,6-dimethoxybenzoyl)oxy]methyl]-4-hydroxyphenyl | s5457 | HY-N0705 | C3504 | beta-D-Glucopyranosi

Specifications & Purity

Moligand™,10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Grade

Moligand™

Action Type

INHIBITOR

Names and Identifiers

Pubchem Sid

528769915

Canonical Smiles

COC1=C(C(=CC=C1)OC)C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O

IUPAC Name

[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,6-dimethoxybenzoate

InChIKey

SJJRKHVKAXVFJQ-QKYBYQKWSA-N

INCHI

1S/C22H26O11/c1-29-14-4-3-5-15(30-2)17(14)21(28)31-10-11-8-12(24)6-7-13(11)32-22-20(27)19(26)18(25)16(9-23)33-22/h3-8,16,18-20,22-27H,9-10H2,1-2H3/t16-,18-,19+,20-,22-/m1/s1

Isomeric SMILES

COC1=C(C(=CC=C1)OC)C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

Molecular Weight

466.44

Reaxy-Rn

25642989

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25642989&ln=

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: Hexoses O-methoxybenzoic acids and derivatives O-glycosyl compounds Benzoic acid esters Dimethoxybenzenes Benzyloxycarbonyls 4-alkoxyphenols Phenoxy compounds Anisoles Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Oxanes Secondary alcohols Carboxylic acid esters Polyols Acetals Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - Hexose monosaccharide - O-glycosyl compound - O-methoxybenzoic acid or derivatives - Benzoate ester - Benzyloxycarbonyl - Dimethoxybenzene - M-dimethoxybenzene - Benzoic acid or derivatives - 4-alkoxyphenol - Anisole - Methoxybenzene - Phenol ether - Benzoyl - Phenoxy compound - Alkyl aryl ether - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Oxane - Monosaccharide - Secondary alcohol - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Polyol - Acetal - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Hydrocarbon derivative - Alcohol - Primary alcohol - Organic oxide - 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 466.400 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 9
• Exact Mass: 466.148 Da
• Monoisotopic Mass: 466.148 Da
• Topological Polar Surface Area: 164.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 607.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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: 1