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1,4-Dicaffeoylquinic acid

CAT: 0013-GTR19188393-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19188393-01Size:1 mg
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Description
1,4-Dicaffeoylquinic acid is a potent and selective inhibitor of HIV-1 integrase, demonstrating anti-HIV-1 activity in MT-2 cell cultures. This small molecule also exhibits antioxidant properties and is a candidate for research in antiviral drug discovery and oxidative stress studies.
CAS Number
1182-34-9
Product Name Alternative
1,4Dicaffeoylquinic acid, 1,4-Dicaffeoylquinic acid, 1,4-DCQA, 1,4 Dicaffeoylquinic acid, HIVProtease, HIV-1, HIV Protease, Interleukin Related, Inhibitor, inhibit, TNF Receptor, TNFR, Tumor Necrosis Factor Receptor
Field of Research
Cell Biology, Immunology & Inflammation, Infectious Disease & Virology, Metabolism Research, Protein Biochemistry
Purity
97.32% (May vary between batches)
Solubility
DMSO:Soluble
Smiles
O (C (C=CC1=CC (O) =C (O) C=C1) =O) [C@@]2 (C (O) =O) C[C@@H] (O) [C@@H] (OC (C=CC3=CC (O) =C (O) C=C3) =O) [C@H] (O) C2
Molecular Formula
C25H24O12
Molecular Weight
516.45
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Dicaffeoylquinic acid

1,4-Di-O-caffeoylquinic acid is a quinic acid.

CAS Number1182-34-9
PubChem CID12358846
IUPAC Nametrans-(3R,5R)-1,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,5-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
Complexity873
SMILES
C1[C@H](C([C@@H](CC1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23?,25?/m1/s1
InChIKey
IYXQRCXQQWUFQV-RDJMKVHDSA-N
Chemical Structure
2D Structure
2D structure of Dicaffeoylquinic acid
CAS: 1182-34-9
CID: 12358846
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
Complexity873
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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