3,7-Dimethyloctyl benzoate
Internal ID | d2093814-39c6-443c-a016-c239bf8856dd |
Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
IUPAC Name | 3,7-dimethyloctyl benzoate |
SMILES (Canonical) | CC(C)CCCC(C)CCOC(=O)C1=CC=CC=C1 |
SMILES (Isomeric) | CC(C)CCCC(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 |
InChI Key | SZLIWAKTUJFFNX-UHFFFAOYSA-N |
Popularity | 4 references in papers |
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 |
SCHEMBL3295954 |
3,7-dimethyl-n-octan-1-yl benzoate |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
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% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Oryza sativa |
PubChem | 23079093 |
LOTUS | LTS0125239 |
wikiData | Q105264224 |