4''-methyloxy-Daidzin - ≥97% , CAS No.1195968-02-5

CAS: 1195968-02-5 Cat. No.: M974687 PubChem CID: 71621987

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1C(OC(C(C1O)O)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)CO
• IUPAC Name: 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one
• InChIKey: BVKFFAQGFXJQBI-MSEOUXRUSA-N
• INCHI: 1S/C22H22O9/c1-28-21-17(9-23)31-22(20(27)19(21)26)30-13-6-7-14-16(8-13)29-10-15(18(14)25)11-2-4-12(24)5-3-11/h2-8,10,17,19-24,26-27H,9H2,1H3/t17-,19-,20-,21-,22-/m1/s1
• Isomeric SMILES: CO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)CO
• PubChem CID: 71621987

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 Chromones O-glycosyl compounds 1-hydroxy-2-unsubstituted benzenoids Pyranones and derivatives Benzene and substituted derivatives Oxanes Monosaccharides Heteroaromatic compounds Secondary alcohols Acetals Dialkyl ethers Oxacyclic compounds Hydrocarbon derivatives Primary alcohols Organic oxides
• 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 - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Ether - Dialkyl ether - Acetal - Alcohol - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Primary alcohol - 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: 430.400 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 430.126 Da
• Monoisotopic Mass: 430.126 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 659.000
• 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