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Punicalagin (Standard)

CAT: 0804-HY-N0063R-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N0063R-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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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 Number65995-63-3
PubChem CID16129719
IUPAC Name3,4,5,16,17,18-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 FormulaC48H28O30
Molecular Weight1084.7
XLogP1.5
Topological Polar Surface Area519
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count30
Rotatable Bond Count2
Heavy Atom Count78
Formal Charge0
Complexity2360
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
2D structure of Punicalagin
CAS: 65995-63-3
CID: 16129719
Formula: C48H28O30
MW: 1084.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1084.7
XLogP31.5
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count30
Rotatable Bond Count2
Exact Mass1084.06653947
Monoisotopic Mass1084.06653947
Topological Polar Surface Area519 Ų
Heavy Atom Count78
Formal Charge0
Complexity2360
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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