3-(3,7-Dimethyloctyl)-4-hydroxy-5-(3-methylbutyl)benzoic acid
| Internal ID | 1d4d6619-375e-4356-8125-16f9c2822ecb |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 3-(3,7-dimethyloctyl)-4-hydroxy-5-(3-methylbutyl)benzoic acid |
| SMILES (Canonical) | CC(C)CCCC(C)CCC1=CC(=CC(=C1O)CCC(C)C)C(=O)O |
| SMILES (Isomeric) | CC(C)CCCC(C)CCC1=CC(=CC(=C1O)CCC(C)C)C(=O)O |
| InChI | InChI=1S/C22H36O3/c1-15(2)7-6-8-17(5)10-12-19-14-20(22(24)25)13-18(21(19)23)11-9-16(3)4/h13-17,23H,6-12H2,1-5H3,(H,24,25) |
| InChI Key | KEZVSOKCOXNINZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O3 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 7.80 |
| There are no found synonyms. |
| 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 | 95.28% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.32% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.20% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.19% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.93% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.75% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.42% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.06% | 86.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.83% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.16% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.59% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.59% | 95.56% |
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.
| Myrsine wawraea |
| PubChem | 162978967 |
| LOTUS | LTS0077216 |
| wikiData | Q105140275 |