[7-(4-hydroxy-3-methylbut-2-enoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
Internal ID | a8bac291-2ffd-4d56-a9cc-8ae32d72a3f2 |
Taxonomy | Alkaloids and derivatives |
IUPAC Name | [7-(4-hydroxy-3-methylbut-2-enoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate |
SMILES (Canonical) | CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C=C(C)CO)O |
SMILES (Isomeric) | CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C=C(C)CO)O |
InChI | InChI=1S/C20H31NO7/c1-12(2)20(26,14(4)23)19(25)27-11-15-5-7-21-8-6-16(18(15)21)28-17(24)9-13(3)10-22/h5,9,12,14,16,18,22-23,26H,6-8,10-11H2,1-4H3 |
InChI Key | UKPSUWZPUAENNH-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C20H31NO7 |
Molecular Weight | 397.50 g/mol |
Exact Mass | 397.21005233 g/mol |
Topological Polar Surface Area (TPSA) | 117.00 Ų |
XlogP | 0.30 |
There are no found synonyms. |
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 | 99.18% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 97.61% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.16% | 94.45% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.79% | 99.17% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.08% | 91.11% |
CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 87.44% | 94.97% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.15% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.65% | 86.33% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.15% | 85.14% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.09% | 100.00% |
CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 84.04% | 92.95% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.00% | 91.19% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.38% | 95.89% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.75% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.43% | 97.09% |
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 subsp. pycnanthum |
PubChem | 162975381 |
LOTUS | LTS0156125 |
wikiData | Q105274783 |