Oxypaeoniflorin - ≥98% , CAS No.39011-91-1

CAS: 39011-91-1 Cat. No.: O412642 Molecular Weight: 496.46

GRADE & PURITY ≥98%

Synonyms

A873733 | .BETA.-D-GLUCOPYRANOSIDE, TETRAHYDRO-5-HYDROXY-5B-(((4-HYDROXYBENZOYL)OXY)METHYL)-2-METHYL-2,5-METHANO-1H-3,4-DIOXACYCLOBUTA(CD)PENTALEN-1A(2H)-YL, (1AR-(1A.ALPHA.,2.BETA.,3A.ALPHA.,5.ALPHA.,5A.ALPHA.,5B.ALPHA.))- | OXYPEONIFLORIN | Q27256957 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Oxypaeoniflorin is a natural compound derived from Radix Paeoniae Rubra and Radix Paeoniae Alba.

Specifications

Synonyms

A873733 | .BETA.-D-GLUCOPYRANOSIDE, TETRAHYDRO-5-HYDROXY-5B-(((4-HYDROXYBENZOYL)OXY)METHYL)-2-METHYL-2, 5-METHANO-1H-3, 4-DIOXACYCLOBUTA(CD)PENTALEN-1A(2H)-YL, (1AR-(1A.ALPHA., 2.BETA., 3A.ALPHA., 5.ALPHA., 5A.ALPHA., 5B.ALPHA.))- | OXYPEONIFLORIN | Q27256957 |

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Oxypaeoniflorin is a natural compound derived from Radix Paeoniae Rubra and Radix Paeoniae Alba.

Storage

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%

Names and Identifiers

• Pubchem Sid: 528772490
• Canonical Smiles: CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O
• 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 4-hydroxybenzoate
• InChIKey: FCHVXNVDFYXLIL-WRJNSLSBSA-N
• INCHI: 1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1
• Isomeric SMILES: C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
• Molecular Weight: 496.46
• Reaxy-Rn: 55232861
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=55232861&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Terpene glycosides
• Alternative Parents: Hexoses p-Hydroxybenzoic acid alkyl esters O-glycosyl compounds Aromatic monoterpenoids Bicyclic monoterpenoids Benzoyl derivatives Furofurans 1-hydroxy-2-unsubstituted benzenoids Oxepanes 1,3-dioxanes Oxanes Tetrahydrofurans Hemiacetals Cyclic alcohols and derivatives Carboxylic acid esters Secondary alcohols Oxacyclic compounds Polyols Acetals Monocarboxylic acids and derivatives Hydrocarbon derivatives Primary alcohols Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Terpene glycoside - Hexose monosaccharide - P-hydroxybenzoic acid alkyl ester - P-hydroxybenzoic acid ester - Glycosyl compound - O-glycosyl compound - Nopinane monoterpenoid - Pinane monoterpenoid - Aromatic monoterpenoid - Monoterpenoid - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Furofuran - Oxepane - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Oxane - Benzenoid - Monocyclic benzene moiety - Meta-dioxane - Monosaccharide - Tetrahydrofuran - Cyclic alcohol - Hemiacetal - Carboxylic acid ester - Secondary alcohol - Polyol - Acetal - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Monocarboxylic acid or derivatives - Primary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Alcohol - Organooxygen 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: 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 496.500 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 7
• Exact Mass: 496.158 Da
• Monoisotopic Mass: 496.158 Da
• Topological Polar Surface Area: 185.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 879.000
• 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