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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1098658
CHEMBL1098658
Compound Name YANGONIN
ChEMBL Synonyms Yangonin
Max Phase 0
Trade Names
Molecular Formula C15H14O4

Additional synonyms for CHEMBL1098658 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC1=CC(=O)OC(=C1)\C=C\c2ccc(OC)cc2
Standard InChI InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10 ...
Download InChI
Standard InChI Key XLHIYUYCSMZCCC-VMPITWQZSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1098658

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
258.3 258.0892 2.21 4 44.76 -


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
- - 1.88 1.88 1 19 0.78

Structural Alerts

There are 4 structural alerts for CHEMBL1098658. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XLHIYUYCSMZCCC-VMPITWQZSA-N
PubChem SID: 127768 SID: 144209745 SID: 17388664 SID: 26753133
Wikipedia Yangonin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1098658



ACToR 500-62-9
Brenda 143672
ChEBI 10089
eMolecules 1935993
EPA CompTox Dashboard DTXSID4034102
FDA SRS R970U49V3C
Human Metabolome Database HMDB34144
KEGG Ligand C09980
Nikkaji J6.190E J589.928A
PubChem 5281575
PubChem: Thomson Pharma 14872273
SureChEMBL SCHEMBL1393965
ZINC ZINC000000899671

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