Prunetin 4'-O-glucoside - ≥98% , CAS No.154-36-9

CAS: 154-36-9 Cat. No.: P1008229 PubChem CID: 5918474

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O
• IUPAC Name: 5-hydroxy-7-methoxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
• InChIKey: OFUWGCQDMVDLIR-UHFFFAOYSA-N
• INCHI: 1S/C22H22O10/c1-29-12-6-14(24)17-15(7-12)30-9-13(18(17)25)10-2-4-11(5-3-10)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3
• Isomeric SMILES: COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O
• Alternate CAS: 154-36-9
• PubChem CID: 5918474

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: 7-O-methylisoflavones Hydroxyisoflavonoids Isoflavones Phenolic glycosides Hexoses O-glycosyl compounds Chromones Phenoxy compounds Anisoles 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Pyranones and derivatives Alkyl aryl ethers Oxanes Vinylogous acids Heteroaromatic compounds Secondary alcohols Polyols Oxacyclic compounds Acetals Hydrocarbon derivatives Organic oxides Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavonoid o-glycoside - Isoflavonoid-4p-o-glycoside - 7-o-methylisoflavone - Isoflavone - Hydroxyisoflavonoid - Phenolic glycoside - Hexose monosaccharide - O-glycosyl compound - Glycosyl compound - Chromone - Benzopyran - 1-benzopyran - Phenoxy compound - Anisole - Phenol ether - Pyranone - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Pyran - Monocyclic benzene moiety - Oxane - Monosaccharide - Benzenoid - Heteroaromatic compound - Vinylogous acid - Secondary alcohol - Acetal - Oxacycle - Organoheterocyclic compound - Ether - Polyol - Organic oxygen compound - Alcohol - Primary alcohol - Organic oxide - Hydrocarbon derivative - Organooxygen 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: 446.400 g/mol
• XLogP3: 1.200
• 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