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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

Structural Alerts

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

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

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
eMolecules 1935993
FDA SRS R970U49V3C
Human Metabolome Database HMDB34144
KEGG Ligand C09980
Nikkaji J6.190E J589.928A
PubChem 5281575
PubChem: Thomson Pharma 14872273
SureChEMBL SCHEMBL1393965
ZINC ZINC00899671

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