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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL458690
CHEMBL458690
Compound Name
ChEMBL Synonyms 5'-Metoxy Eugenol
Max Phase 0
Trade Names
Molecular Formula C12H16O3

Additional synonyms for CHEMBL458690 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(CC=C)cc(OC)c1OC
Standard InChI InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5, ...
Download InChI
Standard InChI Key BPLQKQKXWHCZSS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL458690

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
208.3 208.1099 2.79 5 27.69 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.3 2.3 1 15 0.7

Structural Alerts

There are 3 structural alerts for CHEMBL458690. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BPLQKQKXWHCZSS-UHFFFAOYSA-N
Wikipedia Elemicin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL458690



ACToR 487-11-6
ChEBI 4771
eMolecules 5757234
EPA CompTox Dashboard DTXSID60197586
FDA SRS HSZ191AKAN
Human Metabolome Database HMDB0033778
IBM Patent System 2593714EA5DB8D425453E52D9335C161
KEGG Ligand C10451
MolPort MolPort-003-824-417
Nikkaji J6.017H
PubChem 10248
PubChem: Thomson Pharma 15121125
SureChEMBL SCHEMBL68542
ZINC ZINC000000899845

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