ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL457583
CHEMBL457583
Compound Name ORSELLINIC ACID
ChEMBL Synonyms Orsellinic Acid
Max Phase 0
Trade Names
Molecular Formula C8H8O4

Additional synonyms for CHEMBL457583 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(O)cc(O)c1C(=O)O
Standard InChI InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3 ...
Download InChI
Standard InChI Key AMKYESDOVDKZKV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL457583

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
168.2 168.0423 1.1 1 77.76 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 4 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.22 - 2.26 -.9 1 12 0.59

Structural Alerts

There are no structural alerts for CHEMBL457583

Compound Cross References

ChemSpider ChemSpider:AMKYESDOVDKZKV-UHFFFAOYSA-N
PubChem SID: 26749577
Wikipedia Orsellinic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL457583



ACToR 480-64-8
BindingDB 50104645
Brenda 44635 159652 15898 30552
ChEBI 32807
eMolecules 984090
EPA CompTox Dashboard DTXSID20197385
FDA SRS 11XLA0494B
IBM Patent System CEDEABFF2B8FEA4F867658FEF75F52E6
KEGG Ligand C01839
LINCS LSM-20972
LipidMaps LMPK13010001
Mcule MCULE-3047851108
Metabolights MTBLC32807
MolPort MolPort-001-739-322
Nikkaji J6.167K
PDBe 6X7
PubChem 68072
PubChem: Thomson Pharma 16532831
SureChEMBL SCHEMBL522294
ZINC ZINC000000901157

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