Isoprunetin 7-O-glucoside - ≥90%(LC/MS-ELSD) , CAS No.128856-77-9

CAS: 128856-77-9 Cat. No.: I463210 Molecular Weight: 446.4

GRADE & PURITY ≥90%(LC/MS-ELSD)

Synonyms

3-(4-hydroxyphenyl)-5-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one | ACon1_000200 | Isoprunetin 7-O-glucoside | 7-O-beta-Glucopyranosyl-4'-hydroxy-5-methoxyisoflavone | 4H-1-Benzopyran-4-one, 7-(beta-D-glucopyra

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Description

Natural product derived from plant source.}

Specifications

Synonyms

3-(4-hydroxyphenyl)-5-methoxy-7-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one | ACon1_000200 | Isoprunetin 7-O-glucoside | 7-O-beta-Glucopyranosyl-4'-hydroxy-5-methoxyisoflavone | 4H-1-Benzopyran-4-one, 7-(beta-D-glucopyra

Specifications & Purity

≥90%(LC/MS-ELSD)

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.

Purity

≥90%(LC/MS-ELSD)

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC2=C1C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O
• IUPAC Name: 3-(4-hydroxyphenyl)-5-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• InChIKey: KSVVGBSBNPMXJF-RECXWPGBSA-N
• INCHI: 1S/C22H22O10/c1-29-14-6-12(31-22-21(28)20(27)19(26)16(8-23)32-22)7-15-17(14)18(25)13(9-30-15)10-2-4-11(24)5-3-10/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1
• Isomeric SMILES: COC1=CC(=CC2=C1C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
• Molecular Weight: 446.4
• Reaxy-Rn: 8090688
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8090688&ln=

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 Hexoses Chromones O-glycosyl compounds Anisoles Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Oxanes Benzene and substituted derivatives Vinylogous esters Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Acetals Polyols Organic oxides Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavonoid o-glycoside - Isoflavonoid-7-o-glycoside - Isoflavone - Phenolic glycoside - Hexose monosaccharide - Chromone - Glycosyl compound - O-glycosyl compound - Benzopyran - 1-benzopyran - Anisole - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Pyranone - Phenol - Monocyclic benzene moiety - Benzenoid - Monosaccharide - Pyran - Oxane - Vinylogous ester - Heteroaromatic compound - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Ether - Acetal - Polyol - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Primary alcohol - 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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Molecular Weight: 446.400 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 446.121 Da
• Monoisotopic Mass: 446.121 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 690.000
• 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