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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL469537
CHEMBL469537
Compound Name PERILLALDEHYDE
ChEMBL Synonyms Perillaldehyde
Max Phase 0
Trade Names
Molecular Formula C10H14O

Additional synonyms for CHEMBL469537 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=C)C1CCC(=CC1)C=O
Standard InChI InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H ...
Download InChI
Standard InChI Key RUMOYJJNUMEFDD-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL469537

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
150.2 150.1045 2.67 2 17.07 -


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
- - 3.05 3.05 0 11 0.44

Structural Alerts

There are 9 structural alerts for CHEMBL469537. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RUMOYJJNUMEFDD-UHFFFAOYSA-N
Wikipedia Perillaldehyde

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL469537



ACToR 21090-66-4 2111-75-3
BindingDB 50276351
ChEBI 15421
eMolecules 4358864
EPA CompTox Dashboard DTXSID6051855
Human Metabolome Database HMDB03647
IBM Patent System F9E975275DEA32EA3C28148661FFFF4E
KEGG Ligand C02576
Mcule MCULE-2913420738
Nikkaji J2.142C
NMRShiftDB 20055163
PubChem 16441
PubChem: Thomson Pharma 15120153
Recon pylald
SureChEMBL SCHEMBL221797

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