Paeoniflorin - analytical standard, ≥98% , CAS No.23180-57-6

CAS: 23180-57-6 Cat. No.: P101690 Fórmula: C₂₃H₂₈O₁₁ Peso molecular: 480.46 Número EC: 245-476-2 PubChem CID: 442534

GRADE & PURITY Analytical standard, ≥98%

Synonyms

AB01566855_01 | ((2S,2aR,2a1S,3aR,4R,5aR)-4-Hydroxy-2-methyl-2a-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexahydro-2H-1,5-dioxa-2,4-methanocyclobuta[cd]pentalen-2a1-yl)methylbenzoate | Q-100296 | SCHEMBL549033 | Q7

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Sinónimos

AB01566855_01 | ((2S,2aR,2a1S,3aR,4R,5aR)-4-Hydroxy-2-methyl-2a-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexahydro-2H-1,5-dioxa-2,4-methanocyclobuta[cd]pentalen-2a1-yl)methylbenzoate | Q-100296 | SCHEMBL549033 | Q7

Especificaciones y pureza

analytical standard, ≥98%

Mecanismos bioquímicos y fisiológicos

Adenosine A 1 receptor activator with neuroprotective and antidepressant effects. Upregulates serotonergic systems in vivo. Blood brain barrier permeable.

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C,Protected from light

Enviado en

Wet ice

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

Grado

Analytical standard

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

528775097

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528775097

Sonrisas canónicas

C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]5(COC(=O)c4ccccc4)[C@H]3C[C@]25O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O

IUPAC Name

[(1R,2S,3R,5R,6R,8S)-6-hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate

InChIKey

YKRGDOXKVOZESV-WRJNSLSBSA-N

INCHI

1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1

Isómeros SMILES

C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O

WGK Alemania

3

PubChem CID

442534

Peso molecular

480.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Terpene glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Terpene glycosides
• Alternative Parents: Hexoses O-glycosyl compounds Aromatic monoterpenoids Benzoic acid esters Bicyclic monoterpenoids Benzoyl derivatives Furofurans Oxepanes 1,3-dioxanes Oxanes Tetrahydrofurans Hemiacetals Cyclic alcohols and derivatives Carboxylic acid esters Secondary alcohols Oxacyclic compounds Acetals Polyols Monocarboxylic acids and derivatives Hydrocarbon derivatives Primary alcohols Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Terpene glycoside - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Aromatic monoterpenoid - Benzoate ester - Pinane monoterpenoid - Nopinane monoterpenoid - Monoterpenoid - Benzoic acid or derivatives - Benzoyl - Furofuran - Oxepane - Meta-dioxane - Monocyclic benzene moiety - Benzenoid - Monosaccharide - Oxane - Tetrahydrofuran - Cyclic alcohol - Secondary alcohol - Hemiacetal - Carboxylic acid ester - Monocarboxylic acid or derivatives - Polyol - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Acetal - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Alcohol - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.
• External Descriptors: terpene 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

Objetivos asociados (humanos)

MCF7 (126967 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Heat sensitive;Light sensitive
• Rotación específica [α]: -14 ° (C=1, MeOH)
• Peso molecular: 480.500 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 480.163 Da
• Monoisotopic Mass: 480.163 Da
• Topological Polar Surface Area: 164.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 849.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• 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