[(4R,7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
| Internal ID | 771000b1-157e-4b44-a419-96c48c28a3b2 |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | [(4R,7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate |
| SMILES (Canonical) | CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O |
| SMILES (Isomeric) | C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N@+]2([C@H]1[C@H](CC2)O)[O-])O)OC |
| InChI | InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+,17+/m1/s1 |
| InChI Key | QSTHEUSPIBEICI-PTBVWIJOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H27NO6 |
| Molecular Weight | 329.39 g/mol |
| Exact Mass | 329.18383758 g/mol |
| Topological Polar Surface Area (TPSA) | 94.10 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of [(4R,7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/522d1840-84ff-11ee-8654-6ba69cc50d30.jpg "2D Structure of [(4R,7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate")
| 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 | 98.69% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.88% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.85% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.52% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.61% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.50% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.12% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.55% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.74% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.52% | 94.45% |
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.
| Heliotropium acutiflorum |
| Heliotropium dasycarpum subsp. transoxanum |
| PubChem | 124928666 |
| LOTUS | LTS0221704 |
| wikiData | Q105227337 |