General Information of the Compound
Compound ID
CP0117225
Compound Name
5-hydroxy-1,4-dihydronaphthalene-1,4-dione
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Synonyms
1,4-NAPHTHALENEDIONE, 5-HYDROXY-
1,4-Naphthoquinone, 5-hydroxy-
1,4-Naphthoquinone, 8-hydroxy-
481-39-0
5-Hydroxy-1,4-naftochinon
5-Hydroxy-1,4-naphthalenedione
5-Hydroxy-1,4-naphthoquinone
5-Hydroxy-1,4-naphthosemiquinone
5-Hydroxy-p-naphthoquinone
5-Hydroxynaphthalene-1,4-dione
5-Hydroxynaphthoquinone
8-Hydroxy-1,4-naphthoquinone
Akhnot
Avastin+/-Tarceva
CCRIS
CI 75500
CI Natural Brown 7
Caswell No 515AA
Iuglon
JUGLONE
Juglane
Juglon
Juglone
Jugnlon
NSC 153189
NSC 622948
Nucin
Regianin
UNII-W6Q80SK9L6
Walnut extract
Yuglon
juglone
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Structure
Formula
C10H6O3
Molecular Weight
174.155
Canonical SMILES
Oc1cccc2C(=O)C=CC(=O)c12
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InChI
InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H
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InChIKey
KQPYUDDGWXQXHS-UHFFFAOYSA-N
CAS
481-39-0
Physicochemical Property
logP
1.3274
Rotatable Bonds
0
Heavy Atom Count
13
Polar Areas
54.37
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
13

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 3806
SID: 15195059
ChEMBL ID
CHEMBL43612
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00205, 5-lipoxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000831 PMNL Homo sapiens (Human)  1
1
IC50 = 17000 nM
   TI
   LI
   LO
   TS
Protein ID: PT06969, Dual specificity protein phosphatase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 13000 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000072 A2780 Homo sapiens (Human)  1
1
IC50 = 1400 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Avastin+/-Tarceva )
Drug Name Avastin+/-Tarceva
Company Genentech
Indication
Non-small-cell lung cancer
Phase 3
Nasopharyngeal carcinoma
Investigative
Target(s)
Indoleamine 2,3-dioxygenase 1 (IDO1)
Inhibitor
Dual specificity protein phosphatase 1 (DUSP1)
Inhibitor
M-phase inducer phosphatase 2 (MPIP2)
Inhibitor
Arachidonate 5-lipoxygenase (5-LOX)
Inhibitor
Plasmodium Dihydroorotate dehydrogenase (Malaria DHOdehase)
Inhibitor
Rotamase Pin1 (PIN1)
Inhibitor
Vascular endothelial growth factor A (VEGFA)
Inhibitor