Home Halogens Isochlorogenic acid b

Isochlorogenic acid b

CAS No.:
14534-61-3
Catalog Number:
AG001KU3
Molecular Formula:
C25H24O12
Molecular Weight:
516.4509
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
≥98%
1 week
United States
$194
- +
10mg
96%
1 week
United States
$315
- +
25mg
≥98%
1 week
United States
$676
- +
50mg
≥98%
1 week
United States
$1226
- +
Product Description
Catalog Number:
AG001KU3
Chemical Name:
Isochlorogenic acid b
CAS Number:
14534-61-3
Molecular Formula:
C25H24O12
Molecular Weight:
516.4509
MDL Number:
MFCD22375481
IUPAC Name:
(1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
InChI:
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1
InChI Key:
UFCLZKMFXSILNL-PSEXTPKNSA-N
SMILES:
O=C(O[C@@H]1[C@H](O)C[C@@](C[C@H]1OC(=O)C=Cc1ccc(c(c1)O)O)(O)C(=O)O)C=Cc1ccc(c(c1)O)O
UNII:
45777W94HK
Properties
Complexity:
887  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
4  
Defined Bond Stereocenter Count:
2  
Exact Mass:
516.127g/mol
Formal Charge:
0
Heavy Atom Count:
37  
Hydrogen Bond Acceptor Count:
12  
Hydrogen Bond Donor Count:
7  
Isotope Atom Count:
0
Molecular Weight:
516.455g/mol
Monoisotopic Mass:
516.127g/mol
Rotatable Bond Count:
9  
Topological Polar Surface Area:
211A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5  
Literature
Title Journal
Protective effects of caffeoylquinic acids on the aggregation and neurotoxicity of the 42-residue amyloid β-protein. Bioorganic & medicinal chemistry 20121001
[Molecular docking of chlorogenic acid, 3,4-di-O-caffeoylquinic acid and 3,5-di-O-caffeoylquinic acid with human serum albumin]. Zhong xi yi jie he xue bao = Journal of Chinese integrative medicine 20121001
Antioxidant compounds from Algerian Convolvulus tricolor (Convolvulaceae) seed husks. Natural product communications 20120701
Design, synthesis and evaluation of caffeic acid phenethyl ester-based inhibitors targeting a selectivity pocket in the active site of human aldo-keto reductase 1B10. European journal of medicinal chemistry 20120201
Anti-hepatitis B virus effect and possible mechanism of action of 3,4-o-dicaffeoylquinic Acid in vitro and in vivo. Evidence-based complementary and alternative medicine : eCAM 20120101
Cell cycle arrest and apoptosis induced by methyl 3,5-dicaffeoyl quinate in human colon cancer cells: Involvement of the PI3K/Akt and MAP kinase pathways. Chemico-biological interactions 20111015
Dicaffeoylquinic acids in Yerba mate (Ilex paraguariensis St. Hilaire) inhibit NF-κB nucleus translocation in macrophages and induce apoptosis by activating caspases-8 and -3 in human colon cancer cells. Molecular nutrition & food research 20111001
Cytotoxic, apoptotic and anti-α-glucosidase activities of 3,4-di-O-caffeoyl quinic acid, an antioxidant isolated from the polyphenolic-rich extract of Elephantopus mollis Kunth. Journal of ethnopharmacology 20110601
Identification and characterization of five new classes of chlorogenic acids in burdock (Arctium lappa L.) roots by liquid chromatography/tandem mass spectrometry. Food & function 20110101
Isolation and identification of antioxidant compounds from Ligularia fischeri. Journal of food science 20100801
Preparative separation of isomeric caffeoylquinic acids from Flos Lonicerae by pH-zone-refining counter-current chromatography. Journal of chromatography. A 20081128
[Studies on chemical constituents from Ipomoea batatas]. Zhong yao cai = Zhongyaocai = Journal of Chinese medicinal materials 20081001
Hepatoprotective and antioxidative effects of total phenolics from Laggera pterodonta on chemical-induced injury in primary cultured neonatal rat hepatocytes. Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association 20070801
Antioxidant activity of caffeoyl quinic acid derivatives from the roots of Dipsacus asper Wall. Journal of ethnopharmacology 20061124
Antiviral activities of purified compounds from Youngia japonica (L.) DC (Asteraceae, Compositae). Journal of ethnopharmacology 20060630
In vivo antihepatotoxic effects of Ligularia fischeri var. spiciformis and the identification of the active component, 3,4-dicaffeoylquinic acid. Journal of medicinal food 20050101
[Quinic acid esters from herba of Siphonostegia chinensis]. Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica 20021201
Properties