Parishin B - 10mM in DMSO , CAS No.174972-79-3

CAS: 174972-79-3 Cat. No.: P422143 Fórmula: C₃₂H₄₀O₁₉ Peso molecular: 728.65 Número EC: 111-904-0 PubChem CID: 44715528

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

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

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Propiedades del producto

ALogP

-2.045

Recuento HBD

8

Enlace rotable

17

Nombres e identificadores

Pubchem Sid

528771610

Sonrisas canónicas

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

Isómeros 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

Peso molecular

728.65

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: sensitive to light
• DMSO (mg/ml) Solubilidad máxima: 100
• DMSO (mM) Solubilidad máxima: 137.240365246018
• Peso molecular: 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