2-Chloro-5,8-dihydroxy-3-(3-methyl-2-butenyl)-1,4-naphthalenedione, 9CI

Details

• Internal ID: de538d9a-abcf-4651-be29-d3fc97e47ce1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin K compounds
• IUPAC Name: 2-chloro-5,8-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-1,4-dione
• SMILES (Canonical): CC(=CCC1=C(C(=O)C2=C(C=CC(=C2C1=O)O)O)Cl)C
• SMILES (Isomeric): CC(=CCC1=C(C(=O)C2=C(C=CC(=C2C1=O)O)O)Cl)C
• InChI: InChI=1S/C15H13ClO4/c1-7(2)3-4-8-13(16)15(20)12-10(18)6-5-9(17)11(12)14(8)19/h3,5-6,17-18H,4H2,1-2H3
• InChI Key: CRNOJRLIVCGQAY-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₃ClO₄
• Molecular Weight: 292.71 g/mol
• Exact Mass: 292.0502366 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 4.60

Synonyms

• 2-Chloro-5,8-dihydroxy-3-(3-methyl-2-butenyl)-1,4-naphthalenedione, 9CI

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.36%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.08%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	94.54%	94.73%
CHEMBL2581	P07339	Cathepsin D	93.96%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.67%	95.56%
CHEMBL301	P24941	Cyclin-dependent kinase 2	82.67%	91.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.35%	86.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.34%	96.90%

Plants that contains it

• Sesamum indicum

Cross-Links

• PubChem: 155118724
• LOTUS: LTS0211758
• wikiData: Q104968620