COUMARIC ACID

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Synonyms
Molecule Category Free-form
UNII IBS9D1EU3J
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key NGSWKAQJJWESNS-ZZXKWVIFSA-N
Smiles OC(=O)\C=C\c1ccc(O)cc1
InChI
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8O3
Molecular Weight 164.16
AlogP 1.69
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 57.53
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 12.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 4.9
Enzyme Oxidoreductase
- 140 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Botryosphaeria dothidea
- - - - 71
Diplodia seriata
- - - - 58-71
Homo sapiens
- 140 - - -
Lasiodiplodia theobromae
- - - - 57-71
Neofusicoccum ribis
- - - - 71
Raphanus sativus
- - - - 53.33-100
Saccharomyces cerevisiae
- - - - 4.9

Cross References

Resources Reference
ChEMBL CHEMBL66879
FDA SRS IBS9D1EU3J
PDB HC4
PubChem 637542
SureChEMBL SCHEMBL39106
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