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CYNARIN

CAT: 0013-GTR19158213-02Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19158213-02Size:200 mg
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Description
CYNARIN is a natural product. It shows antioxidant and choleretic properties and is a potential immunosuppressive agent.
CAS Number
19870-46-3
Product Name Alternative
13-O-Dicaffeoylquinic acid | 15-Dicaffeoylquinic acid
Purity
>98% (HPLC)
Solubility
DMSO:23 mg/mL (44.53 mM)
Smiles
O[C@@H]1C[C@@] (C[C@@H] (OC (=O) \C=C\c2ccc (O) c (O) c2) [C@@H]1O) (OC (=O) \C=C\c1ccc (O) c (O) c1) C (O) =O
Molecular Formula
C25H24O12
Molecular Weight
516.45
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
(1S3R4R5R) -13-bis[[ (E) -3- (34-dihydroxyphenyl) prop-2-enoyl]oxy]-45-dihydroxycyclohexane-1-carboxylic acid

Chemical Information

1,5-O-Trans-Dicaffeoylquinic Acid

(1S,3R,4R,5R)-1,3-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylic acid has been reported in Mikania hirsutissima, Aster indicus, and other organisms with data available.

CAS Number19870-46-3
PubChem CID6474640
IUPAC Name(1S,3R,4R,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-PSEXTPKNSA-N
Chemical Structure
2D Structure
2D structure of 1,5-O-Trans-Dicaffeoylquinic Acid
CAS: 19870-46-3
CID: 6474640
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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