4-Caffeoylquinic acid;4-O-Caffeoylquinic acid

Details

• Internal ID: e174749f-d087-40e7-a03c-2d8c8e037dfb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Quinic acids and derivatives
• IUPAC Name: 4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3,5-trihydroxycyclohexane-1-carboxylic acid
• SMILES (Canonical): C1C(C(C(CC1(C(=O)O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O
• SMILES (Isomeric): C1C(C(C(CC1(C(=O)O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O
• InChI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)
• InChI Key: GYFFKZTYYAFCTR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₉
• Molecular Weight: 354.31 g/mol
• Exact Mass: 354.09508215 g/mol
• Topological Polar Surface Area (TPSA): 165.00 Ų
• XlogP: -0.40

Synonyms

• SCHEMBL12288387
• FT-0776058

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.65%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.24%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.62%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.21%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.75%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.95%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.94%	94.45%
CHEMBL3194	P02766	Transthyretin	90.66%	90.71%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.55%	94.62%
CHEMBL4208	P20618	Proteasome component C5	88.73%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.41%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.16%	96.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	86.61%	85.31%
CHEMBL221	P23219	Cyclooxygenase-1	86.39%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	85.61%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.50%	97.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.74%	94.08%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.63%	95.50%

Plants that contains it

• Antonia ovata
• Camellia crassicolumna
• Carallia brachiata
• Centaurea cyanus
• Cyclocarya paliurus
• Dactylis glomerata
• Euphorbia watanabei
• Hypericum perforatum
• Ipomoea batatas
• Peucedanum japonicum
• Platycodon grandiflorus
• Prunus domestica
• Scorzonera veratrifolia
• Vaccinium arctostaphylos
• Viburnum dilatatum
• Withania somnifera

Cross-Links

• PubChem: 58427569
• LOTUS: LTS0262595
• wikiData: Q105023684