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(E) -Cynarin

CAT: 0804-HY-N0359ASize: 1 EachDry Ice: NoHazardous: No
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Description
(E) -Cynarin ((E) -Cynarine) is the E-isomer of Cynarin. Cynarin is an anti-asphyxiant with multiple biological activities, possessing antioxidant, antihistamine, and antiviral activities, etc.[1][2]
CAS Number
212891-05-9
Product Name Alternative
(E) -Cynarine; (E) -Plemocil
UNSPSC
12352005
Target
Reactive Oxygen Species (ROS)
Related Pathways
Immunology/Inflammation; Metabolic Enzyme/Protease; NF-κB
Applications
COVID-19-anti-virus
Field of Research
Infection
Smiles
OC(C=C1/C=C/C(O[C@]2(C[C@H]([C@H]([C@@H](C2)O)O)OC(/C=C/C3=CC(O)=C(C=C3)O)=O)C(O)=O)=O)=C(C=C1)O
Molecular Formula
C25H24O12
Molecular Weight
516.45
References & Citations
[1]Topal M, et al. Antioxidant, antiradical, and anticholinergic properties of cynarin purified from the Illyrian thistle (Onopordum illyricum L.) . J Enzyme Inhib Med Chem. 2016;31 (2) :266-75.|[2]Dong GC, et al. Blocking effect of an immuno-suppressive agent, cynarin, on CD28 of T-cell receptor. Pharm Res. 2009 Feb;26 (2) :375-81.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
Launched

Chemical Information

Cynarine

1,3-dicaffeoylquinic acid is an alkyl caffeate ester obtained by the formal condensation of hydroxy groups at positions 1 and 3 of ()-quinic acid with two molecules of trans-caffeic acid. It has a role as a plant metabolite. It is a quinic acid and an alkyl caffeate ester. It is functionally related to a trans-caffeic acid and a (-)-quinic acid. It is a conjugate acid of a 1,3-dicaffeoylquinate.

CAS Number212891-05-9
PubChem CID5281769
IUPAC Name(1R,3R,4S,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
Molecular FormulaC25H24O12
Molecular Weight516.4
XLogP1.5
Topological Polar Surface Area211
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count37
Formal Charge0
Complexity887
SMILES
C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O
InChI
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
InChIKey
YDDUMTOHNYZQPO-RVXRWRFUSA-N
Chemical Structure
2D Structure
2D structure of Cynarine
CAS: 212891-05-9
CID: 5281769
Formula: C25H24O12
MW: 516.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight516.4
XLogP31.5
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass516.12677620
Monoisotopic Mass516.12677620
Topological Polar Surface Area211 Ų
Heavy Atom Count37
Formal Charge0
Complexity887
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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