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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL242529
CHEMBL242529
Compound Name CONIFERYL ALDEHYDE
ChEMBL Synonyms Trans-Coniferylaldehyde | Coniferylaldehyde | Ferulic Aldehyde | Coniferaldehyde | 4-Hydroxy3-Methoxy Cinnamaldehyde
Max Phase 0
Trade Names
Molecular Formula C10H10O3

Additional synonyms for CHEMBL242529 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(\C=C\C=O)ccc1O
Standard InChI InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H ...
Download InChI
Standard InChI Key DKZBBWMURDFHNE-NSCUHMNNSA-N

Structural Alerts

There are 10 structural alerts for CHEMBL242529. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL242529

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
178.2 178.063 1.69 3 46.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.65 - 1.65 1.65 1 13 0.57

Compound Cross References

ChemSpider ChemSpider:DKZBBWMURDFHNE-NSCUHMNNSA-N
Wikipedia Coniferyl_aldehyde

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL242529



ACToR 458-36-6
BindinDB 50211193
ChEBI 16547
eMolecules 503202
FDA SRS 06TPT01AD5
KEGG Ligand C02666
MolPort MolPort-019-904-683 MolPort-001-786-889
Nikkaji J330.750F J196.170E
NMRShiftDB 20040739
PDBe CIY
PubChem 5280536
PubChem: Thomson Pharma 15364228
SureChEMBL SCHEMBL167835
ZINC ZINC01529491

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