Pinostilbenoside - ≥98% , CAS No.58762-96-2

CAS: 58762-96-2 Cat. No.: P1000169 Molecular Weight: 404.400

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1)O)/C=C/C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[4-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChIKey: IIISUZGWBIPYEJ-DXKBKAGUSA-N
• INCHI: 1S/C21H24O8/c1-27-16-9-13(8-14(23)10-16)3-2-12-4-6-15(7-5-12)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1
• Molecular Weight: 404.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes
      • Subclass Stilbene glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Stilbene glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbene glycosides
• Alternative Parents: Fatty acyl glycosides of mono- and disaccharides Phenolic glycosides Alkyl glycosides Hexoses O-glycosyl compounds Methoxyphenols Styrenes Anisoles Methoxybenzenes Phenoxy compounds 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Oxanes Secondary alcohols Acetals Polyols Oxacyclic compounds Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Stilbene glycoside - Fatty acyl glycoside - Fatty acyl glycoside of mono- or disaccharide - Phenolic glycoside - Alkyl glycoside - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Styrene - Phenol - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Oxane - Benzenoid - Monosaccharide - Fatty acyl - Monocyclic benzene moiety - Secondary alcohol - Organoheterocyclic compound - Polyol - Acetal - Oxacycle - Ether - Primary alcohol - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbene glycosides. These are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.
• 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: 404.400 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 404.147 Da
• Monoisotopic Mass: 404.147 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 521.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1