Neoisoliquiritin - Moligand™,≥98% , CAS No.59122-93-9

CAS: 59122-93-9 Cat. No.: N664474 Molecular Weight: 418.39

GRADE & PURITY Moligand™, ≥98%

Synonyms

Neoisoliquiritigenin

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Overview

Neoisoliquiritin is a bioactive component isolated from Glycyrrhiza uralensis.

Specifications

Synonyms

Neoisoliquiritigenin

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(=CC=C1C=CC(=O)C2=C(C=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
• IUPAC Name: (E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
• InChIKey: XQWFHGOIUZFQPJ-LXGDFETPSA-N
• INCHI: 1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1
• Isomeric SMILES: C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
• Alternate CAS: 59122-93-9,23141-04-0
• MeSH Entry Terms: 4-((1E)-3-(2,4-dihydroxyphenyl)-3-oxo-1-propen-1-yl)phenyl beta-D-glucopyranoside;isoliquiritin;neoisoliquiritin;neoisoliquiritin, (E)-isomer
• Molecular Weight: 418.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavonoid glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavonoid glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavonoid O-glycosides
• Alternative Parents: 2'-Hydroxychalcones Cinnamylphenols Fatty acyl glycosides of mono- and disaccharides Phenolic glycosides Alkyl glycosides Hexoses Hydroxycinnamic acids and derivatives O-glycosyl compounds Styrenes Aryl ketones Benzoyl derivatives Phenoxy compounds Phenol ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Oxanes Enones Vinylogous acids Acryloyl compounds Secondary alcohols Polyols Acetals Oxacyclic compounds Hydrocarbon derivatives Primary alcohols Aldehydes Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Flavonoid o-glycoside - 2'-hydroxychalcone - Linear 1,3-diarylpropanoid - Fatty acyl glycoside - Phenolic glycoside - Fatty acyl glycoside of mono- or disaccharide - Cinnamylphenol - Alkyl glycoside - Cinnamic acid or derivatives - Hexose monosaccharide - Hydroxycinnamic acid or derivatives - Glycosyl compound - O-glycosyl compound - Phenol ether - Styrene - Benzoyl - Aryl ketone - Phenoxy compound - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Oxane - Monosaccharide - Fatty acyl - Monocyclic benzene moiety - Alpha,beta-unsaturated ketone - Vinylogous acid - Enone - Acryloyl-group - Secondary alcohol - Ketone - Polyol - Organoheterocyclic compound - Oxacycle - Acetal - Alcohol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aldehyde - Organooxygen compound - Primary alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as flavonoid o-glycosides. These are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 418.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 418.126 Da
• Monoisotopic Mass: 418.126 Da
• Topological Polar Surface Area: 157.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 589.000
• 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