CHLOROGENIC ACID

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Synonyms
Status
Molecule Category Free-form
UNII 318ADP12RI

Structure

InChI Key CWVRJTMFETXNAD-JUHZACGLSA-N
Smiles O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
InChI
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18O9
Molecular Weight 354.31
AlogP -0.65
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 164.75
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 4.8-87.7
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- - - - 3-12
Enzyme Oxidoreductase
- 300-950 - - 7.78
Enzyme Phosphatase Protein Phosphatase Serine/threonine/tyrosine protein phosphatase
- - - - 30.5
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 100 - - 28.4-83.1
Epigenetic regulator Eraser Histone deacetylase HDAC class I
- - - 135 -
Epigenetic regulator Eraser Histone deacetylase HDAC class IIa
- - - 135 -
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - 135 -
Epigenetic regulator Eraser Histone deacetylase HDAC class IV
- - - 135 -
Transcription factor
- - - - -3-5
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 103.11-105.88
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Agaricus bisporus
- - - - 7.78
Cricetulus griseus
- - - - 103.11-105.88
Electrophorus electricus
- - - - 10.79
Equus caballus
- - - - 4.8
Homo sapiens
- 100-300 - 135 28.4-83.1
Human immunodeficiency virus 1
- - - - 59.7-87.7
Mus musculus
- 200 - - 16.13-24.73
Mycobacterium tuberculosis
- - - - 9
Pseudomonas aeruginosa
- - - - 45
Rattus norvegicus
- 950 - - -

Cross References

Resources Reference
ChEBI 16112
ChEMBL CHEMBL284616
DrugBank DB12029
FDA SRS 318ADP12RI
Human Metabolome Database HMDB0003164
KEGG C00852
PubChem 1794427
SureChEMBL SCHEMBL19466
ZINC ZINC000002138728
CONTENTS