methyl (2R)-2-[3-[2-[(3S)-3-ethylpiperidin-1-yl]ethyl]-1H-indol-2-yl]propanoate
| Internal ID | b0bd276a-0f33-44e1-bbac-2fa1ae59c589 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives |
| IUPAC Name | methyl (2R)-2-[3-[2-[(3S)-3-ethylpiperidin-1-yl]ethyl]-1H-indol-2-yl]propanoate |
| SMILES (Canonical) | CCC1CCCN(C1)CCC2=C(NC3=CC=CC=C32)C(C)C(=O)OC |
| SMILES (Isomeric) | CC[C@H]1CCCN(C1)CCC2=C(NC3=CC=CC=C32)[C@@H](C)C(=O)OC |
| InChI | InChI=1S/C21H30N2O2/c1-4-16-8-7-12-23(14-16)13-11-18-17-9-5-6-10-19(17)22-20(18)15(2)21(24)25-3/h5-6,9-10,15-16,22H,4,7-8,11-14H2,1-3H3/t15-,16+/m1/s1 |
| InChI Key | MDMQSLUDGHJHNV-CVEARBPZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30N2O2 |
| Molecular Weight | 342.50 g/mol |
| Exact Mass | 342.230728204 g/mol |
| Topological Polar Surface Area (TPSA) | 45.30 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of methyl (2R)-2-[3-[2-[(3S)-3-ethylpiperidin-1-yl]ethyl]-1H-indol-2-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2r-2-3-2-3s-3-ethylpiperidin-1-ylethyl-1h-indol-2-ylpropanoate.jpg "2D Structure of methyl (2R)-2-[3-[2-[(3S)-3-ethylpiperidin-1-yl]ethyl]-1H-indol-2-yl]propanoate")
| 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 | 99.02% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.81% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 98.77% | 89.76% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 96.40% | 98.59% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.23% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.22% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.74% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.87% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.12% | 95.56% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 90.41% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.44% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.27% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.59% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.32% | 92.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.16% | 94.08% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.97% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.78% | 93.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.02% | 96.61% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.04% | 93.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.47% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.91% | 99.23% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.20% | 98.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.15% | 97.50% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.87% | 88.56% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.56% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.18% | 96.47% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.09% | 87.45% |
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.
| Aspidosperma excelsum |
| Rhazya stricta |
| PubChem | 162891111 |
| LOTUS | LTS0122084 |
| wikiData | Q105161838 |