3'-Methoxypuerarin - ≥97% , CAS No.117047-07-1

CAS: 117047-07-1 Cat. No.: M1057207 Molecular Weight: 446.4 PubChem CID: 5319485

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O
• IUPAC Name: 7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
• InChIKey: HQQUZVFMUSCUJS-PGPONNFDSA-N
• INCHI: 1S/C22H22O10/c1-30-14-6-9(2-4-12(14)24)11-8-31-21-10(17(11)26)3-5-13(25)16(21)22-20(29)19(28)18(27)15(7-23)32-22/h2-6,8,15,18-20,22-25,27-29H,7H2,1H3/t15-,18-,19+,20-,22+/m1/s1
• Isomeric SMILES: COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
• PubChem CID: 5319485
• Molecular Weight: 446.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Isoflavonoid C-glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavonoid C-glycosides
• Alternative Parents: 3'-O-methylisoflavones Hydroxyisoflavonoids Isoflavones Phenolic glycosides Hexoses C-glycosyl compounds Chromones Methoxyphenols Methoxybenzenes Anisoles Phenoxy compounds Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Oxanes Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Polyols Dialkyl ethers Organic oxides Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavonoid c-glycoside - Isoflavonoid-8-c-glycoside - 3p-methoxyisoflavone - Hydroxyisoflavonoid - Isoflavone - Phenolic glycoside - Hexose monosaccharide - C-glycosyl compound - Chromone - Glycosyl compound - Benzopyran - Methoxyphenol - 1-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Pyranone - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Pyran - Monocyclic benzene moiety - Oxane - Benzenoid - Monosaccharide - Heteroaromatic compound - Secondary alcohol - Oxacycle - Ether - Dialkyl ether - Polyol - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Primary alcohol - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoflavonoid c-glycosides. These are c-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: 446.400 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 446.121 Da
• Monoisotopic Mass: 446.121 Da
• Topological Polar Surface Area: 166.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 713.000
• 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

References

1. Ningning Gu, Haofang Wan, Imranjan Yalkun, Yu He, Yihang Lu, Chang Li, Haitong Wan.  (2025)  Metabolic Profiling and Pharmacokinetics Characterization of Yinhua Pinggan Granules with High-Performance Liquid Chromatography Combined with High-Resolution Mass Spectrometry.  Separations,  12  (5): (113).  [PMID:] [10.3390/separations12050113]