(1,3',4',6,6,10,17,21-Octamethyl-5'-oxospiro[14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-ene-15,2'-oxolane]-7-yl) acetate
| Internal ID | 62ab0ba5-47e2-4935-8b4a-05b6a4f5e141 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1,3',4',6,6,10,17,21-octamethyl-5'-oxospiro[14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-ene-15,2'-oxolane]-7-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H50O5/c1-18-17-33(20(3)19(2)28(35)38-33)37-27-16-24-23(31(8)15-12-22(18)32(27,31)9)10-11-25-29(5,6)26(36-21(4)34)13-14-30(24,25)7/h18-20,22,25-27H,10-17H2,1-9H3 |
| InChI Key | SGSMRLJTYJLFMA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H50O5 |
| Molecular Weight | 526.70 g/mol |
| Exact Mass | 526.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 7.40 |
| There are no found synonyms. |
![2D Structure of (1,3',4',6,6,10,17,21-Octamethyl-5'-oxospiro[14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-ene-15,2'-oxolane]-7-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/fdeb8820-8699-11ee-a679-01618d98632d.jpg "2D Structure of (1,3',4',6,6,10,17,21-Octamethyl-5'-oxospiro[14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-ene-15,2'-oxolane]-7-yl) acetate")
| 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 | 97.17% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.82% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 94.12% | 89.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.80% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.95% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.29% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.01% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.87% | 95.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.44% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.50% | 85.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.06% | 97.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.90% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.61% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.49% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.69% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.21% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.81% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.32% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.02% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.00% | 95.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.68% | 96.43% |
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.
| There are no matching plants. |
| PubChem | 85388370 |
| LOTUS | LTS0075046 |
| wikiData | Q104197281 |