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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL481044
CHEMBL481044
Compound Name ELEMICIN
ChEMBL Synonyms Myristicin
Max Phase 0
Trade Names
Molecular Formula C11H12O3

Additional synonyms for CHEMBL481044 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(CC=C)cc2OCOc12
Standard InChI InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3, ...
Download InChI
Standard InChI Key BNWJOHGLIBDBOB-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL481044

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
192.2 192.0786 2.59 3 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
- - 2.59 2.59 1 14 0.69

Structural Alerts

There are 3 structural alerts for CHEMBL481044. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BNWJOHGLIBDBOB-UHFFFAOYSA-N
PubChem SID: 144207370 SID: 17388888 SID: 49718199
Wikipedia Myristicin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL481044



ACToR 607-91-0
ChEBI 68234
eMolecules 477119
EPA CompTox Dashboard DTXSID1025693
FDA SRS 04PD6CT78W
Human Metabolome Database HMDB0035873
IBM Patent System B3113570B6D44A5F1713BD27A6E88A2F
KEGG Ligand C10480
Mcule MCULE-6209105333
Metabolights MTBLC68234
MolPort MolPort-003-925-569
Nikkaji J36.670F
PubChem 4276
PubChem: Thomson Pharma 15219870
SureChEMBL SCHEMBL68041
ZINC ZINC000000403089

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