7-(2-Methylbutyryl)-retronecine
| Internal ID | eb9694ee-a0a5-40a9-aab7-207865d06d29 |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | [(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1CCN2C1C(=CC2)CO |
| SMILES (Isomeric) | CCC(C)C(=O)O[C@@H]1CCN2C1C(=CC2)CO |
| InChI | InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h4,9,11-12,15H,3,5-8H2,1-2H3/t9?,11-,12?/m1/s1 |
| InChI Key | NSBSOFPYQQNEGC-CKBZRRDASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H21NO3 |
| Molecular Weight | 239.31 g/mol |
| Exact Mass | 239.15214353 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 0.70 |
| NSBSOFPYQQNEGC-CKBZRRDASA-N |
| 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 | 98.98% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.78% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.70% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.65% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.24% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.35% | 95.89% |
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.
| Echium humile |
| PubChem | 6431049 |
| LOTUS | LTS0242047 |
| wikiData | Q105184949 |