(2e)-7-Phenylhepta-2-en-4,6-diyn-1-yl acetate

Details

• Internal ID: f57a12e8-3417-4c2d-8cd0-d9ed66f9d090
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(E)-7-phenylhept-2-en-4,6-diynyl] acetate
• SMILES (Canonical): CC(=O)OCC=CC#CC#CC1=CC=CC=C1
• SMILES (Isomeric): CC(=O)OC/C=C/C#CC#CC1=CC=CC=C1
• InChI: InChI=1S/C15H12O2/c1-14(16)17-13-9-4-2-3-6-10-15-11-7-5-8-12-15/h4-5,7-9,11-12H,13H2,1H3/b9-4+
• InChI Key: JEAKICNMCJBNSA-RUDMXATFSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₂
• Molecular Weight: 224.25 g/mol
• Exact Mass: 224.083729621 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.00

Synonyms

• (2e)-7-phenylhepta-2-en-4,6-diyn-1-yl acetate
• (5E)-1-Phenyl-5-heptene-1,3-diyn-7-ol acetate

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	94.41%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.45%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.25%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.38%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.32%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.96%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.88%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.32%	96.00%
CHEMBL2581	P07339	Cathepsin D	85.08%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	84.37%	90.17%
CHEMBL5028	O14672	ADAM10	81.72%	97.50%

Plants that contains it

• Achillea nana
• Aconitum napellus
• Astragalus bisulcatus
• Baccharoides lasiopus
• Bidens pilosa
• Boenninghausenia albiflora
• Bothriocline ripensis
• Brachyglottis bidwillii
• Calea lantanoides
• Chromolaena odorata
• Chrysobalanus icaco
• Cibotium barometz
• Coreopsis grandiflora
• Coreopsis nuecensis
• Coronilla cretica
• Dahlia australis
• Drosera indica
• Drummondita hassellii
• Ephedra distachya
• Flindersia xanthoxyla
• Galium mollugo
• Gardenia imperialis
• Gomesa radicans
• Grindelia scorzonerifolia
• Lepidium graminifolium
• Lonchocarpus atropurpureus
• Pinus flexilis
• Psilotum nudum
• Rydingia limbata
• Senegalia mellifera
• Typha latifolia
• Uncaria sterrophylla
• Vicia amoena

Cross-Links

• PubChem: 23274467
• NPASS: NPC133237
• LOTUS: LTS0034524
• wikiData: Q105132509