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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

Structural Alerts

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

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

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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