1-(2-Methoxyphenyl)hexa-2,4-diyn-1-one

Details

• Internal ID: 2fe1c3ce-79c6-4e68-8933-a7c1215def5a
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives
• IUPAC Name: 1-(2-methoxyphenyl)hexa-2,4-diyn-1-one
• SMILES (Canonical): CC#CC#CC(=O)C1=CC=CC=C1OC
• SMILES (Isomeric): CC#CC#CC(=O)C1=CC=CC=C1OC
• InChI: InChI=1S/C13H10O2/c1-3-4-5-9-12(14)11-8-6-7-10-13(11)15-2/h6-8,10H,1-2H3
• InChI Key: YPEYKDNEXSYVGC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀O₂
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.068079557 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.20

Synonyms

There are no found synonyms.

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.39%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.47%	95.50%
CHEMBL2535	P11166	Glucose transporter	91.43%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.47%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.58%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	88.42%	90.20%
CHEMBL2581	P07339	Cathepsin D	88.33%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.01%	91.11%
CHEMBL2321614	Q9NPC2	Potassium channel subfamily K member 9	82.03%	80.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.92%	96.00%

Plants that contains it

• Artemisia capillaris

Cross-Links

• PubChem: 10655560
• LOTUS: LTS0073144
• wikiData: Q105351652