[(3S)-3,7-dimethyloctyl] benzoate

Details

• Internal ID: 4a45ebfe-615e-46cb-b733-990b7d026b3b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [(3S)-3,7-dimethyloctyl] benzoate
• SMILES (Canonical): CC(C)CCCC(C)CCOC(=O)C1=CC=CC=C1
• SMILES (Isomeric): C[C@@H](CCCC(C)C)CCOC(=O)C1=CC=CC=C1
• InChI: InChI=1S/C17H26O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,10-11,14-15H,7-9,12-13H2,1-3H3/t15-/m0/s1
• InChI Key: SZLIWAKTUJFFNX-HNNXBMFYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₂
• Molecular Weight: 262.40 g/mol
• Exact Mass: 262.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 6.20

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
CHEMBL2581	P07339	Cathepsin D	95.51%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	93.06%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.79%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.53%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.22%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.20%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.78%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.69%	94.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.39%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.80%	95.56%
CHEMBL1907	P15144	Aminopeptidase N	82.43%	93.31%

Plants that contains it

• Oryza sativa

Cross-Links

• PubChem: 162889194
• LOTUS: LTS0163231
• wikiData: Q105264222