juglone   Click here for help

GtoPdb Ligand ID: 13647

Compound class: Natural product
Comment: Juglone is one of the compounds that provides dark orange-brown colours in plants such as henna and black walnut. It is the oxidisation product of hydroxyjuglone.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 0
Topological polar surface area 54.37
Molecular weight 174.15
XLogP -0.01
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES C1=CC(=C2C(=C1)C(=O)C=CC2=O)O
Isomeric SMILES C1=CC2=C(C(=O)C=CC2=O)C(=C1)O
InChI InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H
InChI Key KQPYUDDGWXQXHS-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Classification Click here for help
Compound class Natural product
IUPAC Name Click here for help
5-hydroxynaphthalene-1,4-dione
Database Links Click here for help
CAS Registry No. 481-39-0 (source: PubChem)
ChEBI CHEBI:15794
ChEMBL Ligand CHEMBL43612
GtoPdb PubChem SID 504705466
PubChem CID 3806
Search Google for chemical match using the InChIKey KQPYUDDGWXQXHS-UHFFFAOYSA-N
Search Google for chemicals with the same backbone KQPYUDDGWXQXHS
UniChem Compound Search for chemical match using the InChIKey KQPYUDDGWXQXHS-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey KQPYUDDGWXQXHS-UHFFFAOYSA-N

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MedChemExpress
Juglone (links to external site)
Cat. No. HY-N6949