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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL242529
CHEMBL242529
Compound Name CONIFERYL ALDEHYDE
ChEMBL Synonyms Coniferylaldehyde | Trans-Coniferylaldehyde | 4-Hydroxy3-Methoxy Cinnamaldehyde | Coniferaldehyde | Ferulic Aldehyde
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

Sources

  • Scientific Literature

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

Structural Alerts

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

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
BindingDB 50211193
Brenda 1677 3680 29999 20197 104765
ChEBI 16547
eMolecules 503202
FDA SRS 06TPT01AD5
Human Metabolome Database HMDB0141782
KEGG Ligand C02666
Metabolights MTBLC16547
MolPort MolPort-001-786-889
Nikkaji J330.750F J196.170E
NMRShiftDB 20040739
PDBe CIY
PubChem 5280536
PubChem: Thomson Pharma 15364228
Rhea 16547
SureChEMBL SCHEMBL167835
ZINC ZINC000001529491

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