Paeoniflorin - ≥98%(HPLC) , CAS No.23180-57-6

CAS: 23180-57-6 Cat. No.: P101691 Formule: C₂₃H₂₈O₁₁ Poids moléculaire: 480.46 Numéro CE: 245-476-2 PubChem CID: 442534

GRADE & PURITY ≥98%(HPLC)

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

Room temperature

Shipped In

Normal

Specifications

Synonymes

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

Spécifications et pureté

≥98%(HPLC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%(HPLC)

Noms et identifiants

Pubchem Sid

488189795

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488189795

Sourires canoniques

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

Isomères 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 Allemagne

3

PubChem CID

442534

Poids moléculaire

480.46

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: 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
• Description: 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

Cibles associées (humaines)

MCF7 (126967 Activities)

Explore this target

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

Cibles associées (non humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: Heat Sensitive
• Rotation spécifique [α]: -14 ° (C=1, MeOH)
• Poids moléculaire: 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