Pentanoic acid, 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-, (2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester
| Internal ID | b18984f7-eb4c-4bf8-b8a1-4883999df34b |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | 5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H27NO4/c1-4-11(2)16(20,12(3)18)15(19)21-10-13-7-9-17-8-5-6-14(13)17/h7,11-12,14,18,20H,4-6,8-10H2,1-3H3 |
| InChI Key | WNDKUMUAOQFAGL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H27NO4 |
| Molecular Weight | 297.39 g/mol |
| Exact Mass | 297.19400834 g/mol |
| Topological Polar Surface Area (TPSA) | 70.00 Ų |
| XlogP | 0.90 |
| Pentanoic acid, 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-, (2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester |
| DTXSID101004614 |
| (2,3,5,7a-Tetrahydro-1H-pyrrolizin-7-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoate |
| 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 | 98.53% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.49% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.91% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.99% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.86% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.81% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.64% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.78% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.05% | 100.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.39% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.81% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.59% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.57% | 90.71% |
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.
| Heliotropium curassavicum |
| Heliotropium curassavicum var. obovatum |
| PubChem | 158633 |
| LOTUS | LTS0059213 |
| wikiData | Q82999702 |