(E)-16-phenylhexadec-3-en-2-one

Details

• Internal ID: 0402cbde-ef4e-4464-b410-0b85fbae1002
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: (E)-16-phenylhexadec-3-en-2-one
• SMILES (Canonical): CC(=O)C=CCCCCCCCCCCCCC1=CC=CC=C1
• SMILES (Isomeric): CC(=O)/C=C/CCCCCCCCCCCCC1=CC=CC=C1
• InChI: InChI=1S/C22H34O/c1-21(23)17-13-10-8-6-4-2-3-5-7-9-11-14-18-22-19-15-12-16-20-22/h12-13,15-17,19-20H,2-11,14,18H2,1H3/b17-13+
• InChI Key: MRIJVCUMMLLFRJ-GHRIWEEISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O
• Molecular Weight: 314.50 g/mol
• Exact Mass: 314.260965704 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 8.00

Synonyms

• 3-Hexadecen-2-one, 16-phenyl-, (3E)-

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
CHEMBL2581	P07339	Cathepsin D	97.24%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.97%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.53%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.08%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.00%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.36%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.38%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.22%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.09%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	84.75%	90.17%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.59%	96.25%

Plants that contains it

• Piper sanctum

Cross-Links

• PubChem: 5273614
• LOTUS: LTS0207028
• wikiData: Q104074226