CANTHARIDIN

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: IGL471WQ8P

Structure
InChI Key DHZBEENLJMYSHQ-XCVPVQRUSA-N
Smile C[C@]12C(=O)OC(=O)[C@@]1(C)[C@@H]1CC[C@H]2O1
InChI
InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10-

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O4
Molecular Weight 196.2
AlogP 0.64
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 0.0
Polar Surface Area 52.6
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 14.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 8 - -
Enzyme Phosphatase Protein Phosphatase Protein phosphatase regulatory subunit
- 200-1700 - - -
Enzyme Phosphatase Protein Phosphatase Serine/threonine protein phosphatase
- 400-600 - - -
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 3600 - - -
Enzyme Transferase
- - - - -0.0276-31.93
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -16.45--2.39
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Neuropeptide Y receptor
- 1.7 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 102.45
Unclassified protein
- 500 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Arthritis, Rheumatoid 1 D001172 ClinicalTrials
Inflammation 1 D007249 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 56-25-7
ChEBI 64213
ChEMBL CHEMBL48449
DrugBank DB12328
FDA SRS IGL471WQ8P
KEGG C16778
PubChem 5944
SureChEMBL SCHEMBL152262
ZINC ZINC000017611186
CONTENTS