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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL254218
CHEMBL254218
Compound Name DESMETHOXYYANGONIN
ChEMBL Synonyms 5,6-Dehydrokawain | Desmethoxyyangonin | 5,6-Dehydrokawin
Max Phase 0
Trade Names
Molecular Formula C14H12O3

Additional synonyms for CHEMBL254218 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC1=CC(=O)OC(=C1)\C=C\c2ccccc2
Standard InChI InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2- ...
Download InChI
Standard InChI Key DKKJNZYHGRUXBS-BQYQJAHWSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL254218

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
228.2 228.0786 2.23 3 35.53 -


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
- - 1.83 1.83 1 17 0.74

Structural Alerts

There are 4 structural alerts for CHEMBL254218. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DKKJNZYHGRUXBS-BQYQJAHWSA-N
PubChem SID: 144207494 SID: 17389067
Wikipedia Desmethoxyyangonin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL254218



ACToR 1952-41-6 15345-89-8
Brenda 151414
ChEBI 1995
EPA CompTox Dashboard DTXSID4033390
FDA SRS F2MBQ8QRUN
Human Metabolome Database HMDB0034270
KEGG Ligand C09925
Mcule MCULE-7908006221
MolPort MolPort-016-638-410
Nikkaji J13.042G J81.846A
PubChem 5273621
PubChem: Thomson Pharma 14773741
SureChEMBL SCHEMBL236641
ZINC ZINC000000899562

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