CANTHARIDIN

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Synonyms
Status
Molecule Category Free-form
UNII IGL471WQ8P

Structure

InChI Key DHZBEENLJMYSHQ-XCVPVQRUSA-N
Smiles 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
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
- - - - -7.81--2.13
Enzyme Phosphatase Protein Phosphatase Protein phosphatase regulatory subunit
- 200-360 - - -
Enzyme Phosphatase Protein Phosphatase Serine/threonine protein phosphatase
- 430 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 102.45-105.74
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 102.45-105.74
Electrophorus electricus
- - - -
Equus caballus
- - - -
Homo sapiens
- 200-990 - - -
Oryctolagus cuniculus
- 430 - - -

Cross References

Resources Reference
ChEBI 64213
ChEMBL CHEMBL48449
DrugBank DB12328
FDA SRS IGL471WQ8P
KEGG C16778
PubChem 5944
SureChEMBL SCHEMBL152262
ZINC ZINC000017611186
CONTENTS