1-Phenylhex-2-en-4-yne

Details

• Internal ID: c58a03dd-a676-4424-a872-99d87ea80911
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: hex-2-en-4-ynylbenzene
• SMILES (Canonical): CC#CC=CCC1=CC=CC=C1
• SMILES (Isomeric): CC#CC=CCC1=CC=CC=C1
• InChI: InChI=1S/C12H12/c1-2-3-4-6-9-12-10-7-5-8-11-12/h4-8,10-11H,9H2,1H3
• InChI Key: BPJPNLTYUMFGGB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂
• Molecular Weight: 156.22 g/mol
• Exact Mass: 156.093900383 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.60

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
CHEMBL221	P23219	Cyclooxygenase-1	93.78%	90.17%
CHEMBL2581	P07339	Cathepsin D	92.97%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.72%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.83%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.81%	86.33%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	87.79%	96.42%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.67%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.08%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.17%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.56%	95.50%

Plants that contains it

• Artemisia scoparia

Cross-Links

• PubChem: 78384847
• LOTUS: LTS0226247
• wikiData: Q104942500