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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL48449
CHEMBL48449
Compound Name CANTHARIDIN
ChEMBL Synonyms Cantharidin
Max Phase 0
Trade Names
Molecular Formula C10H12O4

Additional synonyms for CHEMBL48449 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@]12[C@H]3CC[C@H](O3)[C@]1(C)C(=O)OC2=O
Standard InChI InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5 ...
Download InChI
Standard InChI Key DHZBEENLJMYSHQ-XCVPVQRUSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL48449

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
196.2 196.0736 0.72 0 52.6 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.41 -.41 0 14 0.42

Structural Alerts

There are 9 structural alerts for CHEMBL48449. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DHZBEENLJMYSHQ-XCVPVQRUSA-N
PubChem SID: 109184 SID: 11112131
Wikipedia Cantharidin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL48449



BindingDB 50090505
ChEBI 64213
eMolecules 36500365 2736475
FDA SRS IGL471WQ8P
IBM Patent System B8CD49A008801D51BB6E784556C400E7
KEGG Ligand C16778
LINCS LSM-42705
MolPort MolPort-003-983-935
Nikkaji J1.376E
NMRShiftDB 20236671
PubChem 5944
PubChem: Thomson Pharma 16386500
SureChEMBL SCHEMBL152262
ZINC ZINC17611186

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/DHZBEENLJMYSHQ-XCVPVQRUSA-N spacer
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