Ellagic Acid hydrate - ≥98% , CAS No.314041-08-2

CAS: 314041-08-2 Cat. No.: E413293 분자식: C₁₄H₆O₈.H₂O 분자량: 320.21

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

Ellagic Acid hydrate Ellagic acid is a potent inhibitor of protein kinase CK2 with IC50s of 0.04, 2.9 and 3.5 μM for CK2, Lyn and PKA respectively. It shows potent antioxidant, anti-mutagenic and antidepressant properties.

Targets

CK2 (Cell-free assay); Lyn (Cell-free assay); PKA (Cell-free assay) 0.04 μM; 2.9 μM; 3.5 μM

In vitro

Ellagic acid (EA) is able to inhibit the growth of several cancer cells. EA inhibited cell proliferation in a dose- and time-dependent manner by arresting both cell lines at the G1 phase of the cell cycle, which were from elevating p53 and Cip1/p21 and decreasing cyclin D1 and E levels. EA also induced caspase-3-mediated apoptosis by increasing the Bax\u2009:\u2009Bcl-2 ratio and restored anoikis in ES-2 and PA-1 cells. It is well known to have a free radical scavenging activity. EA reversed epithelial to mesenchymal transition by up-regulating E-cadherin and down-regulating Vimentin.

In vivo

A 90-day subchronic toxicity study further demonstrated that orally feeding EA (9.4, 19.1, 39.1\u2009g/kg b.w., resp.) could not induce mortality or treatment-related clinical signs throughout the experimental period on F344 rats, indicating the low toxicity of EA to mammalians. Furthermore, EA exhibits potent anticancer and anticarcinogenesis activities towards breast, colorectal, oral, prostate, pancreatic, bladder, neuroblastoma, melanoma, and lymphoma cells. Treatment of PANC-1 xenografted mice with EA resulted in significant inhibition in tumor growth and prolong mice survival rate.

Cell Research(from reference)

Cell lines：Ovarian carcinoma ES-2 and PA-1 cells 

Concentrations：10~100\u2009μM 

Incubation Time：12, 24, 48 h 

Specifications

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

Ellagic acid is a potent inhibitor of protein kinase CK2 with IC50s of 0.04, 2.9 and 3.5 μM for CK2, Lyn and PKA respectively. It shows potent antioxidant, anti-mutagenic and antidepressant properties.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%

이름과 식별자

• Pubchem Sid: 488199157
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199157
• 정식 스마일: C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O.O
• IUPAC Name: 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione;hydrate
• InChIKey: UOZZJRXBNGVIKO-UHFFFAOYSA-N
• INCHI: 1S/C14H6O8.H2O/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19;/h1-2,15-18H;1H2
• 이성체 SMILES: C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O.O
• 분자량: 320.21
• Reaxy-Rn: 24929816
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24929816&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Tannins
• Subclass: Hydrolyzable tannins
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydrolyzable tannins
• Alternative Parents: Ellagic acids and derivatives 7,8-dihydroxycoumarins Isocoumarins and derivatives 2-benzopyrans 1-benzopyrans Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Lactones Polyols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydrolyzable tannin - Ellagic_acid - 7,8-dihydroxycoumarin - Isocoumarin - Coumarin - 2-benzopyran - 1-benzopyran - Benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Polyol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• 설명: 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) that 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

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 2 mg/mL (6.24 mM)
• 분자량: 320.210 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 0
• Exact Mass: 320.017 Da
• Monoisotopic Mass: 320.017 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 475.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 2

XLogP3