Nonanoic acid, 9-phenyl-, methyl ester

Details

• Internal ID: 828c2b43-16d9-4741-9230-c38a4518ec42
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
• IUPAC Name: methyl 9-phenylnonanoate
• SMILES (Canonical): COC(=O)CCCCCCCCC1=CC=CC=C1
• SMILES (Isomeric): COC(=O)CCCCCCCCC1=CC=CC=C1
• InChI: InChI=1S/C16H24O2/c1-18-16(17)14-10-5-3-2-4-7-11-15-12-8-6-9-13-15/h6,8-9,12-13H,2-5,7,10-11,14H2,1H3
• InChI Key: QIDSVRONUDDBDA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₂
• Molecular Weight: 248.36 g/mol
• Exact Mass: 248.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.00

Synonyms

• QIDSVRONUDDBDA-UHFFFAOYSA-N
• AKOS015949226

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	97.71%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.84%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.33%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.43%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.97%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.02%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.85%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.73%	94.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.81%	95.50%
CHEMBL5028	O14672	ADAM10	82.87%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	80.81%	90.17%

Plants that contains it

• Trichilia claussenii

Cross-Links

• PubChem: 561839
• LOTUS: LTS0208293
• wikiData: Q104195844