Punicalagin (Standard)

CAT: 0804-HY-N0063R-01Size: 5 mgDry Ice: NoHazardous: No

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Description

Punicalagin (Standard) is the analytical standard of Punicalagin. This product is intended for research and analytical applications. Punicalagin is a polyphenol ingredient isolated from Pomegranate (Punica granatum L.) or the leaves of Terminalia catappa L.. Punicalagin is a reversible and non-competitive 3CLpro inhibitor and inhibits SARS-CoV-2 replication in vitro. Punicalagin is an anti-hepatitis B virus (HBV) agent and has antioxidant, anti-inflammatory, and anticancer effects. Punicalagin has the potential for the research of COVID-19[1][2][3].

CAS Number

65995-63-3

UNSPSC

12352005

Target

HBV; Reference Standards; SARS-CoV

Type

Reference Standards

Related Pathways

Anti-infection; Others

Field of Research

Cancer; Infection; Metabolic Disease

Assay Protocol

https://www.medchemexpress.com/punicalagin-standard.html

Smiles

O=C1C2=C(C3=C(O)C(O)=C2C4=C(O)C(O)=C(O)C=C4C(OC(C(OC5=O)C(C=O)OC(C6=C(C7=C5C=C(O)C(O)=C7O)C(O)=C(O)C(O)=C6)=O)C8O)=O)C9=C(C(O3)=O)C(C(C(O)=C(O)C(O)=C%10)=C%10C(OC8)=O)=C(O)C(O)=C9O1

Molecular Formula

C48H28O30

Molecular Weight

1084.72

References & Citations

[1]Seeram NP, et al. In vitro antiproliferative, apoptotic and antioxidant activities of punicalagin, ellagicacid and a total pomegranate tannin extract are enhanced in combination with otherpolyphenols as found in pomegranate juice. J Nutr Biochem. 2005 Jun;16 (6) :360-7.|[2]Lin CC, et al. Effects of punicalagin and punicalin on carrageenan-induced inflammation in rats. Am J Chin Med. 1999;27 (3-4) :371-6.|[3]Liu C, et al. Identification of hydrolyzable tannins (punicalagin, punicalin and geraniin) as novel inhibitors of hepatitis B virus covalently closed circular DNA. Antiviral Res. 2016 Oct;134:97-107.|[4]RuikunDu, et al. Discovery of Chebulagic Acid and Punicalagin as Novel Allosteric Inhibitors of SARS-CoV-2 3CLpro. Antivir Res. 2021, 105075.

Shipping Conditions

Room temperature

Scientific Category

Reference Standards

Chemical Information

Punicalagin

punicalagin has been reported in Punica granatum and Terminalia chebula with data available.

CAS Number	65995-63-3
PubChem CID	16129719
IUPAC Name	3,4,5,16,17,18-hexahydroxy-8,13-dioxo-11-(3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaen-10-yl)-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene-10-carbaldehyde
Molecular Formula	C48H28O30
Molecular Weight	1084.7
XLogP	1.5
Topological Polar Surface Area	519
Hydrogen Bond Donor Count	17
Hydrogen Bond Acceptor Count	30
Rotatable Bond Count	2
Heavy Atom Count	78
Formal Charge	0
Complexity	2360

SMILES

C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C4C5=C3C(=O)OC6=C(C(=C(C7=C(C(=C(C=C7C(=O)O1)O)O)O)C(=C56)C(=O)O4)O)O)O)O)O)O)O)C8C(OC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)C=O)O

InChI

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

InChIKey

SKNLUADAGHCXKF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 65995-63-3

CID: 16129719

Formula: C48H28O30

MW: 1084.7

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1084.7
XLogP3	1.5
Hydrogen Bond Donor Count	17
Hydrogen Bond Acceptor Count	30
Rotatable Bond Count	2
Exact Mass	1084.06653947
Monoisotopic Mass	1084.06653947
Topological Polar Surface Area	519 Å²
Heavy Atom Count	78
Formal Charge	0
Complexity	2360
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Punicalagin (Standard)

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