(2R)-2-Hydroxy-2-benzylbutanedioic acid 1-[[(4S,5S)-1-azabicyclo[3.3.0]octan-4-yl]methyl]4-methyl ester
| Internal ID | e0f49411-bace-4891-ab57-7cafbca6925f |
| Taxonomy | Organoheterocyclic compounds > Pyrrolizidines |
| IUPAC Name | 1-O-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl) 4-O-methyl 2-benzyl-2-hydroxybutanedioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H27NO5/c1-25-18(22)13-20(24,12-15-6-3-2-4-7-15)19(23)26-14-16-9-11-21-10-5-8-17(16)21/h2-4,6-7,16-17,24H,5,8-14H2,1H3 |
| InChI Key | DGURJYWVIFRGSZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H27NO5 |
| Molecular Weight | 361.40 g/mol |
| Exact Mass | 361.18892296 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 2.10 |
| (2S)-2-Hydroxy-2-benzylbutanedioic acid 1-[[(4S,5R)-1-azabicyclo[3.3.0]octan-4-yl]methyl]4-methyl ester |
| 23412-99-9 |
| 41451-64-3 |
![2D Structure of (2R)-2-Hydroxy-2-benzylbutanedioic acid 1-[[(4S,5S)-1-azabicyclo[3.3.0]octan-4-yl]methyl]4-methyl ester](https://plantaedb.com/storage/docs/compounds/2023/11/f67c4790-86a0-11ee-a79f-bf7143ca2327.jpg "2D Structure of (2R)-2-Hydroxy-2-benzylbutanedioic acid 1-[[(4S,5S)-1-azabicyclo[3.3.0]octan-4-yl]methyl]4-methyl ester")
| 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 | 98.65% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.93% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.91% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.71% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.64% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.49% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.52% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.32% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.97% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 84.42% | 97.50% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 84.14% | 92.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.07% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.36% | 90.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.30% | 97.64% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.00% | 93.00% |
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.
| Phalaenopsis taenialis |
| PubChem | 4483898 |
| LOTUS | LTS0121282 |
| wikiData | Q104979317 |