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Chemical structure of 1,4-Dicaffeoylquinic acid

GC60434

1,4-Dicaffeoylquinic acid

Also known as 1,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid

1,4-Dicaffeoylquinic acid (1,4-DCQA) is a phenylpropanoid from Xanthii fructus, inhibits LPS-stimulated TNF-α production

ChemicalCAS1182-34-9MW516.45FormulaC25H24O12
CAS number
1182-34-9
Molecular weight
516.45
Formula
C25H24O12
Solubility
DMSO : 100 mg/mL (193·63 mM; Need ultrasonic)
InChIKey
IYXQRCXQQWUFQV-UHFFFAOYSA-N
Catalogue number
GC60434
Brand
GLPBIO
Computed properties PubChem CID 14446 · XLogP 1.5 · TPSA 211 Ų · H-bond donors 7
XLogP
1.5
TPSA
211 Ų
H-bond donors
7
H-bond acceptors
12
Rotatable bonds
9
Heavy atoms
37

SMILES C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O

Computed descriptors from PubChem (CID 14446), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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