Punicalagin - 10mM in DMSO , CAS No.65995-63-3

CAS: 65995-63-3 Cat. No.: P425326 Formula: C₄₈H₂₈O₃₀ Molecular Weight: 1084.72

GRADE & PURITY 10mM in DMSO

Synonyms

Punicalagin|65995-63-3|Punicalagin, Technical grade|MFCD09838017|a pomegranate ellagitannin|Punicalagin, analytical standard|CHEBI:167695|GLXC-14665|AKOS037514808|Punicalagin, >=98% (HPLC), from pomegranate|Q-100754|(63R,64R,64aS,616aR)-14,15,16,22,23,27,

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Potent immune suppressant isolated from pomegranate.

Specifications

Synonyms

Punicalagin | 65995-63-3 | Punicalagin, Technical grade | MFCD09838017 | a pomegranate ellagitannin | Punicalagin, analytical standard | CHEBI:167695 | GLXC-14665 | AKOS037514808 | Punicalagin, >=98% (HPLC), from pomegranate | Q-100754 | (63R,64R,64aS,616aR)-14,15,16,22,23,27,

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Punicalagin is a polyphenol component isolated from the leaves of Punica granatum L. or Terminalia catappa L. Punicalagin is a reversible and non competitive 3clpro inhibitor, which can inhibit the replication of sars-cov-2 in vitro. Punicalagin is an ant

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

Pubchem Sid

528771381

Canonical Smiles

C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O

IUPAC Name

(1R,35R,38R,55S)-6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-heptadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.04,9.010,19.013,18.016,25.017,22.026,31.038,55.041,46.047,52]pentapentaconta-4,6,8,10,12,16,18,22,24,26,28,30,41,43,45,47,49,51-octadecaene-3,15,20,32,40,53-hexone

InChIKey

ZJVUMAFASBFUBG-UYMKNUMKSA-N

INCHI

1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48?/m1/s1

Isomeric SMILES

C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O

Molecular Weight

1084.72

Reaxy-Rn

24710239

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24710239&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Tannins
      • Subclass Hydrolyzable tannins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Tannins
• Subclass: Hydrolyzable tannins
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydrolyzable tannins
• Alternative Parents: Ellagic acids and derivatives 7,8-dihydroxycoumarins Gallic acid and derivatives Isocoumarins and derivatives 1-benzopyrans 2-benzopyrans Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Oxanes Monosaccharides Heteroaromatic compounds Lactones Carboxylic acid esters Hemiacetals Polyols Oxacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydrolyzable tannin - Ellagic_acid - 7,8-dihydroxycoumarin - Gallic acid or derivatives - Coumarin - Isocoumarin - Benzopyran - 1-benzopyran - 2-benzopyran - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyranone - Benzenoid - Pyran - Oxane - Monosaccharide - Heteroaromatic compound - Carboxylic acid ester - Hemiacetal - Lactone - Organoheterocyclic compound - Polyol - Carboxylic acid derivative - Oxacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
• 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

Chemical and Physical Properties

• Molecular Weight: 1084.700 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 17
• Hydrogen Bond Acceptor Count: 30
• Rotatable Bond Count: 0
• Exact Mass: 1084.07 Da
• Monoisotopic Mass: 1084.07 Da
• Topological Polar Surface Area: 511.000 Ų
• Heavy Atom Count: 78
• Formal Charge: 0
• Complexity: 2380.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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