CAFFEIC ACID

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: U2S3A33KVM

Structure
InChI Key QAIPRVGONGVQAS-DUXPYHPUSA-N
Smile O=C(O)/C=C/c1ccc(O)c(O)c1
InChI
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8O4
Molecular Weight 180.16
AlogP 1.2
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 77.76
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 13.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 2800-24000 - - 0
Enzyme Lyase
- - - 10900-10900 -
Enzyme Oxidoreductase
- 8500-25000 - - 0
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 3060 - - -
Enzyme Protease Metallo protease Metallo protease MAM clan Metallo protease M10A subfamily
- 10-21 - - -
Enzyme Protease Serine protease Serine protease SC clan Serine protease S9B subfamily
- 3370 - - -
Enzyme Transferase
- 93-5861 - - -
Enzyme
- 2800-24000 - 10900-10900 0
Epigenetic regulator Eraser Histone deacetylase HDAC class I
- - - 10840 -
Epigenetic regulator Eraser Histone deacetylase HDAC class IIa
- - - 10840 -
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - 10840 -
Epigenetic regulator Eraser Histone deacetylase HDAC class IV
- - - 10840 -
Membrane receptor
- 15600-32800 - - -
Secreted protein
97000 - - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 70

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Purpura, Thrombocytopenic, Idiopathic 3 D016553 ClinicalTrials
Esophageal Neoplasms 3 D004938 ClinicalTrials

Related Entries

MCS

Cross References

Resources Reference
CAS NUMBER 331-39-5
ChEBI 16433
ChEMBL CHEMBL145
DrugBank DB01880
FDA SRS U2S3A33KVM
Guide to Pharmacology 5155
KEGG C01481
PDB DHC
PubChem 689043
SureChEMBL SCHEMBL23358
ZINC ZINC000000058172
CONTENTS