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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL43612
CHEMBL43612
Compound Name JUGLONE
ChEMBL Synonyms Juglone | 5-Hydroxy-[1,4]Naphthoquinone
Max Phase 0
Trade Names
Molecular Formula C10H6O3

Additional synonyms for CHEMBL43612 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1cccc2C(=O)C=CC(=O)c12
Standard InChI InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12 ...
Download InChI
Standard InChI Key KQPYUDDGWXQXHS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL43612

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
174.2 174.0317 1.33 0 54.37 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.59 - 1.68 .81 1 13 0.65

Structural Alerts

There are 8 structural alerts for CHEMBL43612. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KQPYUDDGWXQXHS-UHFFFAOYSA-N
PubChem SID: 26749198 SID: 26753750

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL43612



ACToR 481-39-0
BindingDB 24777
Brenda 87358 142747 2559 1344 32661
ChEBI 15794
ChemicalBook CB5447002
eMolecules 524527
EPA CompTox Dashboard DTXSID0031504
FDA SRS W6Q80SK9L6
Human Metabolome Database HMDB0030773
IBM Patent System A01F729866BE34D1E5835A304C37A730
KEGG Ligand C03840
Mcule MCULE-5238429657
MolPort MolPort-000-725-926
Nikkaji J5.777K
NMRShiftDB 10027366
PDBe JUG
PubChem 3806
PubChem: Thomson Pharma 15195059
Rhea 15794
SureChEMBL SCHEMBL34185
ZINC ZINC000000526257

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