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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL186784
CHEMBL186784
Compound Name XANTHONE
ChEMBL Synonyms Xanthone
Max Phase 0
Trade Names
Molecular Formula C13H8O2

Additional synonyms for CHEMBL186784 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1c2ccccc2Oc3ccccc13
Standard InChI InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)1 ...
Download InChI
Standard InChI Key JNELGWHKGNBSMD-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL186784

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
196.2 196.0524 2.96 0 26.3 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.39 3.39 2 15 0.65

Structural Alerts

There are 1 structural alerts for CHEMBL186784. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JNELGWHKGNBSMD-UHFFFAOYSA-N
PubChem SID: 144211468 SID: 26749494
Wikipedia Xanthone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL186784



ACToR 90-47-1
BindingDB 50155411
ChEBI 37647
eMolecules 533320
EPA CompTox Dashboard DTXSID6021795
FDA SRS 9749WEV0CA
IBM Patent System 92AE519E18E42649C975A359B0FFB6B0
Mcule MCULE-8122570588
MolPort MolPort-001-759-220
Nikkaji J4.319B
NMRShiftDB 10016201
PubChem 7020
PubChem: Thomson Pharma 15195436
Selleck Xanthone(Genicide)
SureChEMBL SCHEMBL41161
ZINC ZINC000003860823

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