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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL485259
CHEMBL485259
Compound Name EUCALYPTOL
ChEMBL Synonyms EUCALYPTOL | CINEOLE
Max Phase 3
Trade Names
Molecular Formula C10H18O

Additional synonyms for CHEMBL485259 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC12CCC(CC1)C(C)(C)O2
Standard InChI InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H ...
Download InChI
Standard InChI Key WEEGYLXZBRQIMU-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL485259

Molecule Features

CHEMBL485259 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
CoughD003371HP:0012735Cough3ClinicalTrials

Clinical Data

ClinicalTrials.gov EUCALYPTOL
The Cochrane Collaboration EUCALYPTOL

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL485259. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL5373 Cannabinoid CB2 receptor Mus musculus 0.961
CHEMBL4153 Sigma-1 receptor Cavia porcellus 0.944
CHEMBL3996 Oxytocin receptor Rattus norvegicus 0.843
CHEMBL3262 Lanosterol synthase Rattus norvegicus 0.712

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5373 Cannabinoid CB2 receptor Mus musculus 0.959
CHEMBL3262 Lanosterol synthase Rattus norvegicus 0.928
CHEMBL4696 Glycogen phosphorylase, muscle form Oryctolagus cuniculus 0.863
CHEMBL4153 Sigma-1 receptor Cavia porcellus 0.807
CHEMBL3996 Oxytocin receptor Rattus norvegicus 0.803

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
154.3 154.1358 2.74 0 9.23 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 0 0 1 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.79 2.79 0 11 0.52

Structural Alerts

There are no structural alerts for CHEMBL485259

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R05 - COUGH AND COLD PREPARATIONS
R05C - EXPECTORANTS, EXCL. COMBINATIONS WITH COUGH SUPPRESSANTS
R05CA - Expectorants
R05CA13 - cineole

ChemSpider ChemSpider:WEEGYLXZBRQIMU-UHFFFAOYSA-N
PubChem SID: 144204712 SID: 144209288 SID: 144213219 SID: 170465483 SID: 17389880 SID: 47193678 SID: 72164
Wikipedia Eucalyptol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL485259



ACToR 10458-11-4 470-82-6
BindingDB 58275 53430
ChemicalBook CB9727874
DrugCentral 4259
EPA CompTox Dashboard DTXSID4020616
FDA SRS RV6J6604TK
Guide to Pharmacology 2464
Human Metabolome Database HMDB0004472
IBM Patent System 039DA8029B9E98B78E0BA354F559813C
KEGG Ligand C09844
LipidMaps LMPR0102090019
MolPort MolPort-003-929-343
Nikkaji J3.281F
NMRShiftDB 60001993
PubChem 2758
PubChem: Thomson Pharma 15120221
SureChEMBL SCHEMBL19622
ZINC ZINC000000967566

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