6"-O-Acetyldaidzin - Moligand™,≥98% , CAS No.71385-83-6

CAS: 71385-83-6 Cat. No.: O769971 Molecular Weight: 458.41

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

6"-O-Acetyldaidzin is an isoflavone glycoside isolated from soybeans. 6"-O-Acetyldaidzin significantly inhibits lipid peroxidation in rat liver microsome with an IC50 of 8.2 μM.

Specifications

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
• InChIKey: ZMOZJTDOTOZVRT-DODNOZFWSA-N
• INCHI: 1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3/t18-,20-,21+,22-,23-/m1/s1
• Isomeric SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O
• Alternate CAS: 71385-83-6
• Molecular Weight: 458.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Isoflavonoid O-glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Isoflavonoid O-glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavonoid O-glycosides
• Alternative Parents: Isoflavones Phenolic glycosides O-glycosyl compounds Chromones Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Oxanes Benzene and substituted derivatives Monosaccharides Heteroaromatic compounds Secondary alcohols Carboxylic acid esters Polyols Acetals Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavonoid o-glycoside - Isoflavonoid-7-o-glycoside - Isoflavone - Phenolic glycoside - Chromone - Glycosyl compound - O-glycosyl compound - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyranone - Monocyclic benzene moiety - Monosaccharide - Benzenoid - Oxane - Pyran - Heteroaromatic compound - Carboxylic acid ester - Secondary alcohol - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Acetal - Polyol - Alcohol - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.
• 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: 458.400 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 458.121 Da
• Monoisotopic Mass: 458.121 Da
• Topological Polar Surface Area: 152.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 746.000
• 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