Parishin B - ≥98% , CAS No.174972-79-3

CAS: 174972-79-3 Cat. No.: P418598 Formula: C₃₂H₄₀O₁₉ Molecular Weight: 728.65 EC Number: 111-904-0 PubChem CID: 44715528

GRADE & PURITY ≥98%

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Application:

Parishin B can prevent vascular dementia.Parishin B is a dominant active ingredient originating from Gastrodia elata Blume, and has good neuroprotective effects against brain disorders.

Specifications

Specifications & Purity

≥98%

Storage

Protected from light,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

≥98%

Product Properties

• ALogP: -2.045
• HBD Count: 8
• Rotatable Bond: 17

Names and Identifiers

• Pubchem Sid: 504770455
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770455
• Canonical Smiles: C1=CC(=CC=C1COC(=O)CC(CC(=O)O)(C(=O)OCC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
• IUPAC Name: 3-hydroxy-5-oxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]pentanoic acid
• InChIKey: UNLDMOJTKKEMOG-IWOWLDPGSA-N
• INCHI: 1S/C32H40O19/c33-11-19-23(38)25(40)27(42)29(50-19)48-17-5-1-15(2-6-17)13-46-22(37)10-32(45,9-21(35)36)31(44)47-14-16-3-7-18(8-4-16)49-30-28(43)26(41)24(39)20(12-34)51-30/h1-8,19-20,23-30,33-34,38-43,45H,9-14H2,(H,35,36)/t19-,20-,23-,24-,25+,26+,27-,28-,29-,30-,32?/m1/s1
• Isomeric SMILES: C1=CC(=CC=C1COC(=O)CC(CC(=O)O)(C(=O)OCC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
• PubChem CID: 44715528
• Molecular Weight: 728.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Phenolic glycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Phenolic glycosides
• Alternative Parents: O-glycosyl compounds Benzyloxycarbonyls Tricarboxylic acids and derivatives Phenoxy compounds Phenol ethers Fatty acid esters Oxanes Monosaccharides Tertiary alcohols Secondary alcohols Carboxylic acid esters Acetals Polyols Carboxylic acids Oxacyclic compounds Carbonyl compounds Primary alcohols Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - O-glycosyl compound - Benzyloxycarbonyl - Tricarboxylic acid or derivatives - Phenoxy compound - Phenol ether - Fatty acid ester - Monocyclic benzene moiety - Monosaccharide - Oxane - Fatty acyl - Benzenoid - Tertiary alcohol - Carboxylic acid ester - Secondary alcohol - Polyol - Acetal - Oxacycle - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Alcohol - Hydrocarbon derivative - Carbonyl group - Primary alcohol - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
• External Descriptors: glycoside

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

• Sensitivity: sensitive to light
• DMSO(mg / mL) Max Solubility: 100
• DMSO(mM) Max Solubility: 137.240365246018
• Molecular Weight: 728.600 g/mol
• XLogP3: -2.700
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 17
• Exact Mass: 728.216 Da
• Monoisotopic Mass: 728.216 Da
• Topological Polar Surface Area: 309.000 Ų
• Heavy Atom Count: 51
• Formal Charge: 0
• Complexity: 1130.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1