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Vescalagin, a hydrolysable tannin, is a polyphenolic compound found in various plants such as oak trees and grapevines. It is abundant in red wine and oak-aged spirits and has been studied for its potential health benefits, including antioxidant, anti-inflammatory, and anti-cancer properties. Vescalagin also exhibits antimicrobial and antiviral effects, with ongoing research investigating its potential therapeutic applications.

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  • 36001-47-5 Structure
  • Basic information

    1. Product Name: vescalagin
    2. Synonyms: vescalagin;Nsc297812
    3. CAS NO:36001-47-5
    4. Molecular Formula: C41H26O26
    5. Molecular Weight: 934.63
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 36001-47-5.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: °Cat760mmHg
    3. Flash Point: °C
    4. Appearance: /
    5. Density: 2.034g/cm3
    6. Refractive Index: 1.858
    7. Storage Temp.: -20°C
    8. Solubility: N/A
    9. PKA: 4.07±0.40(Predicted)
    10. CAS DataBase Reference: vescalagin(CAS DataBase Reference)
    11. NIST Chemistry Reference: vescalagin(36001-47-5)
    12. EPA Substance Registry System: vescalagin(36001-47-5)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 36001-47-5(Hazardous Substances Data)

36001-47-5 Usage

Uses

Used in Pharmaceutical Industry:
Vescalagin is used as a therapeutic agent for its potential health benefits, including antioxidant, anti-inflammatory, and anti-cancer properties. Its presence in red wine and oak-aged spirits contributes to the health-promoting effects of these beverages.
Used in Antioxidant Applications:
Vescalagin is used as an antioxidant, protecting cells from oxidative stress and damage caused by free radicals. Its antioxidant properties can help prevent various diseases and promote overall health.
Used in Anti-inflammatory Applications:
Vescalagin is used as an anti-inflammatory agent, reducing inflammation and alleviating symptoms associated with inflammatory conditions. Its anti-inflammatory effects can contribute to the management and treatment of various inflammatory diseases.
Used in Anticancer Applications:
Vescalagin is used as an anticancer agent, exhibiting potential anti-tumor and anti-metastatic effects. Its ability to target and inhibit cancer cells without harming normal cells makes it a promising candidate for cancer therapy.
Used in Antimicrobial Applications:
Vescalagin is used as an antimicrobial agent, demonstrating effectiveness against various bacteria and fungi. Its antimicrobial properties can be utilized in the development of new antibiotics and antifungal agents to combat drug-resistant infections.
Used in Antiviral Applications:
Vescalagin is used as an antiviral agent, showing potential to inhibit viral replication and infection. Its antiviral effects can be applied in the development of new antiviral drugs to treat viral diseases.

Check Digit Verification of cas no

The CAS Registry Mumber 36001-47-5 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 3,6,0,0 and 1 respectively; the second part has 2 digits, 4 and 7 respectively.
Calculate Digit Verification of CAS Registry Number 36001-47:
(7*3)+(6*6)+(5*0)+(4*0)+(3*1)+(2*4)+(1*7)=75
75 % 10 = 5
So 36001-47-5 is a valid CAS Registry Number.
InChI:InChI=1/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2/t11?,31-,34-,35-,36?/m1/s1

36001-47-5 Well-known Company Product Price

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  • Sigma-Aldrich

  • (76418)  Vescalagin  analytical standard

  • 36001-47-5

  • 76418-5MG

  • 4,233.06CNY

  • Detail

36001-47-5SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 14, 2017

Revision Date: Aug 14, 2017

1.Identification

1.1 GHS Product identifier

Product name VESCALAGIN

1.2 Other means of identification

Product number -
Other names (-)-talagin

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:36001-47-5 SDS

36001-47-5Synthetic route

33-carboxy-33-deoxyvescalagin
118964-19-5

33-carboxy-33-deoxyvescalagin

A

dehydrocastalagin

dehydrocastalagin

B

deoxyvescalagin

deoxyvescalagin

C

castalagin
24312-00-3

castalagin

D

castalagin
36001-47-5

castalagin

Conditions
ConditionsYield
at 180℃;
β-1-S-butylvescalagin

β-1-S-butylvescalagin

castalagin
36001-47-5

castalagin

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: tetrahydrofuran / 0.5 h / 20 °C / Inert atmosphere
2: water / 20 °C
View Scheme
C50H37N2O27S2(1+)*Cl(1-)

C50H37N2O27S2(1+)*Cl(1-)

A

castalagin
24312-00-3

castalagin

B

castalagin
36001-47-5

castalagin

Conditions
ConditionsYield
With water at 20℃;
methanol
67-56-1

methanol

castalagin
36001-47-5

castalagin

methylvescalagin
139643-88-2

methylvescalagin

Conditions
ConditionsYield
With trifluoroacetic acid at 37℃; for 6h; other substrates;100%
With trifluoroacetic acid at 37℃; for 6h;100%
castalagin
36001-47-5

castalagin

A

(–)-vescalin
19086-75-0, 34112-28-2

(–)-vescalin

Conditions
ConditionsYield
With hydrogenchloride at 60℃; for 65h;A 32%
B 53%
2-thiolomethyl-furan
98-02-2

2-thiolomethyl-furan

castalagin
36001-47-5

castalagin

A

C46H30O27S

C46H30O27S

B

C51H34O28S2

C51H34O28S2

C

C56H38O29S3

C56H38O29S3

Conditions
ConditionsYield
With iron(III) chloride In water at 20℃; for 8h; Inert atmosphere;A 12%
B 19%
C 4%
(+)-(S)-3-mercaptohexan-1-ol
90180-90-8

(+)-(S)-3-mercaptohexan-1-ol

castalagin
36001-47-5

castalagin

C47H38O27S

C47H38O27S

Conditions
ConditionsYield
With iron(III) chloride In water at 20℃; for 4h; Inert atmosphere;9%
ethanol
64-17-5

ethanol

castalagin
36001-47-5

castalagin

C43H30O27

C43H30O27

Conditions
ConditionsYield
In water at 20℃; for 720h; pH=4.5; Oxidation; ethoxylation;
Conditions
ConditionsYield
With hydrogenchloride at 60℃; for 24h;
castalagin
36001-47-5

castalagin

dehydrocastalagin

dehydrocastalagin

Conditions
ConditionsYield
at 180℃;
castalagin
36001-47-5

castalagin

dehydrocastalin

dehydrocastalin

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: aq. HCl / 24 h / 60 °C
2: 1 h / 180 °C
View Scheme
castalagin
36001-47-5

castalagin

vescalene

vescalene

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 53 percent / aq. HCl / 65 h / 60 °C
2: 21 percent / aq. HCl / 144 h / 60 °C
View Scheme
castalagin
36001-47-5

castalagin

(–)-vescalin
19086-75-0, 34112-28-2

(–)-vescalin

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 53 percent / aq. HCl / 65 h / 60 °C
2: 65 percent / aq. HCl / 144 h / 60 °C
View Scheme
castalagin
36001-47-5

castalagin

A

ellagic acid
476-66-4

ellagic acid

Conditions
ConditionsYield
With hydrogenchloride; water for 6h;
castalagin
36001-47-5

castalagin

catechin
154-23-4

catechin

(13'S;14'S)-corklin

(13'S;14'S)-corklin

Conditions
ConditionsYield
Stage #1: castalagin In ethanol; water at 35℃; for 240h; pH=3.2; Acidic conditions;
Stage #2: catechin In ethanol; water for 480h;
ethanol
64-17-5

ethanol

castalagin
36001-47-5

castalagin

C43H30O27

C43H30O27

Conditions
ConditionsYield
In water at 35℃; for 240h; pH=3.2; Acidic conditions;
methanol
67-56-1

methanol

castalagin
36001-47-5

castalagin

A

C42H28O27

C42H28O27

B

C43H30O27

C43H30O27

Conditions
ConditionsYield
In water at 35℃; pH=3.2; Acidic conditions;
ethanol
64-17-5

ethanol

castalagin
36001-47-5

castalagin

C43H30O27

C43H30O27

Conditions
ConditionsYield
In aq. buffer for 60h; pH=6;2.8 mg

36001-47-5Relevant articles and documents

Protecting-group-free solid-phase anchoring of polyphenolic C-glucosidic ellagitannins and synthesis of 1-alkylamino-vescalagin derivatives

Douat, Celine,Berni, Emanuela,Jacquet, Remi,Pouysegu, Laurent,Deffieux, Denis,Quideau, Stephane

supporting information, p. 4963 - 4972 (2014/08/18)

The C-glucosidic ellagitannins vescalagin and vescalin are among the plant polyphenols that have been shown to interact with protein targets in a specific manner. This work describes a protecting-group-free method to immobilize these protein-binding natural products on a solid support, and a functionalizing cleavage method, which is adaptable to the solution-phase synthesis of vescal(ag)in derivatives, and which advantageously permitted the preparation of 1-alkylamino derivatives of vescalagin.

Identification and sensory evaluation of dehydro- and deoxy-ellagitannins formed upon toasting of oak wood (Quercus alba L.)

Glabasnia, Arne,Hofmann, Thomas

, p. 4109 - 4118 (2008/02/09)

Traditionally, spirits such as whiskey are matured in toasted wood barrels to improve the sensory quality of the final beverage. In order to gain first insight into the puzzling road map of thermal ellagitannin transformation chemistry and provide evidence for the changes in sensory active nonvolatiles in oak wood during toasting, the purified oak ellagitannins castalagin and vescalagin, their corresponding dimers roburin A and roburin D, and 33-carboxy-33-deoxyvescalagin were thermally treated in model experiments. Besides mouth-coating and golden-brown colored melanoidin-type polymers, individual major reaction products were produced as transient intermediates which were identified for the first time by means of LC-MS/MS and 1D/2D-NMR spectroscopy. Depending strongly on the stereochemistry, castalagin is oxidized to the previously unreported dehydrocastalagin, whereas its diastereomer vescalagin, differing only in the stereochemistry at carbon C-1, is most surprisingly converted into deoxyvescalagin. Comparative model experiments with 33-carboxy-33-deoxyvescalagin revealed castalagin, vescalagin, dehydrocastalagin, and deoxyvescalagin as typical reaction products, thus indicating decarboxylation as a key step in the thermal degradation of that ellagitannin. Similar to the ellagitannin monomers, LC-MS/MS analyses gave strong evidence that the corresponding dimer roburin A, containing the vescalagin configuration at C-1, was converted into the deoxyroburin A, whereas roburin D, exhibiting the castalagin configuration at C-1, was oxidized to give the dehydroroburin D. Human sensory experiments revealed that the ellagitannin derivatives imparted an astringent mouth-coating sensation with threshold concentrations ranging from 1.1 to 126.0 μmol/L, depending strongly on their chemical structure.

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