[(S)-[(3S,4R)-4-(1H-imidazol-5-yl)-1-methyl-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate
| Internal ID | c52005d1-91ee-4425-8f4b-cbc6c4280579 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | [(S)-[(3S,4R)-4-(1H-imidazol-5-yl)-1-methyl-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate |
| SMILES (Canonical) | CN1CC(C(C1=O)C(C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)C4=CN=CN4 |
| SMILES (Isomeric) | CN1C[C@@H]([C@H](C1=O)[C@@H](C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)C4=CN=CN4 |
| InChI | InChI=1S/C22H21N3O3/c1-25-13-17(18-12-23-14-24-18)19(21(25)26)20(15-8-4-2-5-9-15)28-22(27)16-10-6-3-7-11-16/h2-12,14,17,19-20H,13H2,1H3,(H,23,24)/t17-,19+,20-/m1/s1 |
| InChI Key | MSVMMGAYQMSSSG-YZGWKJHDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H21N3O3 |
| Molecular Weight | 375.40 g/mol |
| Exact Mass | 375.15829154 g/mol |
| Topological Polar Surface Area (TPSA) | 75.30 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [(S)-[(3S,4R)-4-(1H-imidazol-5-yl)-1-methyl-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/s-3s4r-4-1h-imidazol-5-yl-1-methyl-2-oxopyrrolidin-3-yl-phenylmethyl-benzoate.jpg "2D Structure of [(S)-[(3S,4R)-4-(1H-imidazol-5-yl)-1-methyl-2-oxopyrrolidin-3-yl]-phenylmethyl] 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.45% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.84% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.55% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.96% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.90% | 90.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.89% | 94.08% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.97% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.66% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.28% | 94.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.65% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.97% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.99% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.53% | 90.00% |
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.
| Cynometra hankei |
| PubChem | 163193445 |
| LOTUS | LTS0074693 |
| wikiData | Q105171462 |