ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL470874
CHEMBL470874
Compound Name DILLAPIOLE
ChEMBL Synonyms Dillapiol
Max Phase 0
Trade Names
Molecular Formula C12H14O4

Additional synonyms for CHEMBL470874 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1c(CC=C)cc2OCOc2c1OC
Standard InChI InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13- ...
Download InChI
Standard InChI Key LIKYNOPXHGPMIH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL470874

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
222.2 222.0892 2.16 4 36.92 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.34 2.34 1 16 0.73

Structural Alerts

There are 4 structural alerts for CHEMBL470874. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LIKYNOPXHGPMIH-UHFFFAOYSA-N
Wikipedia Dillapiole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL470874



ACToR 484-31-1
BindingDB 50242106
ChEBI 70453
eMolecules 503386
FDA SRS 438CJQ562D
Human Metabolome Database HMDB0030725
IBM Patent System 0569F263AC90745C52A78DFC29CF0EAA
KEGG Ligand C10449
Mcule MCULE-4540133904
Metabolights MTBLC70453
Nikkaji J12.531H
PubChem 10231
PubChem: Thomson Pharma 15439464
SureChEMBL SCHEMBL310992
ZINC ZINC000000057585

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