(1S,2R,3S)-3-hydroxy-1,3-dimethyl-2-[2-(3-propan-2-ylphenyl)ethyl]cyclohexane-1-carboxylic acid
| Internal ID | e0eae546-0ff8-4720-9293-b58d31f27a48 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Cumenes |
| IUPAC Name | (1S,2R,3S)-3-hydroxy-1,3-dimethyl-2-[2-(3-propan-2-ylphenyl)ethyl]cyclohexane-1-carboxylic acid |
| SMILES (Canonical) | CC(C)C1=CC=CC(=C1)CCC2C(CCCC2(C)O)(C)C(=O)O |
| SMILES (Isomeric) | CC(C)C1=CC=CC(=C1)CC[C@@H]2[C@@](CCC[C@]2(C)O)(C)C(=O)O |
| InChI | InChI=1S/C20H30O3/c1-14(2)16-8-5-7-15(13-16)9-10-17-19(3,18(21)22)11-6-12-20(17,4)23/h5,7-8,13-14,17,23H,6,9-12H2,1-4H3,(H,21,22)/t17-,19+,20+/m1/s1 |
| InChI Key | GDAJTKZIGQRGOD-HOJAQTOUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of (1S,2R,3S)-3-hydroxy-1,3-dimethyl-2-[2-(3-propan-2-ylphenyl)ethyl]cyclohexane-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1s2r3s-3-hydroxy-13-dimethyl-2-2-3-propan-2-ylphenylethylcyclohexane-1-carboxylic-acid.jpg "2D Structure of (1S,2R,3S)-3-hydroxy-1,3-dimethyl-2-[2-(3-propan-2-ylphenyl)ethyl]cyclohexane-1-carboxylic acid")
| 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 | 98.14% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.87% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.49% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.22% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.65% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.78% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.53% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.42% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.26% | 93.03% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.93% | 99.18% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.01% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.17% | 90.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.11% | 93.31% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.01% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.93% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.86% | 97.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.83% | 95.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.71% | 91.19% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.15% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.01% | 97.09% |
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.
| Pinus yunnanensis |
| PubChem | 162998739 |
| LOTUS | LTS0161399 |
| wikiData | Q105006615 |