Spirosol-5-en-3-yl acetate
| Internal ID | ad858526-5485-4a51-8eac-55e6874ad170 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Spirosolanes and derivatives |
| IUPAC Name | [(6R,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] acetate |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC(=O)C)C)C)C)NC1 |
| SMILES (Isomeric) | CC1CC[C@@]2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CCC(C6)OC(=O)C)C)C)C)NC1 |
| InChI | InChI=1S/C29H45NO3/c1-17-8-13-29(30-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)31)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26,30H,7-16H2,1-5H3/t17?,18?,21?,22?,23?,24?,25?,26?,27-,28-,29+/m0/s1 |
| InChI Key | MCQNPWNREVNWDQ-YYQHPOQZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H45NO3 |
| Molecular Weight | 455.70 g/mol |
| Exact Mass | 455.33994430 g/mol |
| Topological Polar Surface Area (TPSA) | 47.60 Ų |
| XlogP | 6.00 |
| 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 |
|---|---|---|---|---|---|
| CHEMBL1293224 | P10636 | Microtubule-associated protein tau |
141.3 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.87% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.04% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.21% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.08% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.41% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.15% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.97% | 89.05% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.34% | 94.08% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.75% | 86.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.73% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.59% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.73% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.18% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.85% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.68% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.19% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.15% | 97.79% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.43% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.92% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 80.66% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.32% | 96.95% |
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.
| Solanum umbelliferum |
| PubChem | 139291958 |
| LOTUS | LTS0149974 |
| wikiData | Q105161372 |