2-Pentanoylbenzoic acid
| Internal ID | f8557bc5-ac35-4c72-bce8-d74bdc36f547 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 2-pentanoylbenzoic acid |
| SMILES (Canonical) | CCCCC(=O)C1=CC=CC=C1C(=O)O |
| SMILES (Isomeric) | CCCCC(=O)C1=CC=CC=C1C(=O)O |
| InChI | InChI=1S/C12H14O3/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15) |
| InChI Key | SWAMOIJQDQZLRX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H14O3 |
| Molecular Weight | 206.24 g/mol |
| Exact Mass | 206.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 2.20 |
| 550-37-8 |
| Ligusticumic acid |
| o-Valerylbenzoic acid |
| 2-Valerylbenzoic acid |
| n-Valerophenone-O-carboxylic acid |
| 2-PENTANOYLBENZOICACID |
| Benzoic acid, o-valeryl- |
| SCHEMBL4932617 |
| DTXSID50415685 |
| Benzoic acid, 2-(1-oxopentyl)- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 | 97.00% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.48% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.21% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.90% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.87% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.80% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.89% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.74% | 93.56% |
| CHEMBL5847 | P52895 | Aldo-keto reductase family 1 member C2 | 83.85% | 92.50% |
| CHEMBL2321614 | Q9NPC2 | Potassium channel subfamily K member 9 | 81.58% | 80.00% |
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.
| Angelica sinensis |
| Valeriana officinalis |
| PubChem | 5315165 |
| NPASS | NPC11540 |
| LOTUS | LTS0228422 |
| wikiData | Q82224656 |