[4-hydroxy-2,3,4-trimethyl-1-(2',10,13-trimethyl-3-oxospiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl)pentyl] acetate
| Internal ID | de012787-75e4-4296-b5cf-fdac73d0dae8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | [4-hydroxy-2,3,4-trimethyl-1-(2',10,13-trimethyl-3-oxospiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl)pentyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H50O5/c1-18(19(2)27(4,5)34)26(35-20(3)32)30(8)31(36-30)16-13-25-23-10-9-21-17-22(33)11-14-28(21,6)24(23)12-15-29(25,31)7/h18-19,21,23-26,34H,9-17H2,1-8H3 |
| InChI Key | DLOIQQCWWNAIQK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O5 |
| Molecular Weight | 502.70 g/mol |
| Exact Mass | 502.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of [4-hydroxy-2,3,4-trimethyl-1-(2',10,13-trimethyl-3-oxospiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl)pentyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/69c1efe0-86de-11ee-a80d-27f72dbcde54.jpg "2D Structure of [4-hydroxy-2,3,4-trimethyl-1-(2',10,13-trimethyl-3-oxospiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl)pentyl] 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.40% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.56% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.47% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.65% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.61% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.52% | 89.05% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.51% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.05% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.35% | 95.71% |
| CHEMBL204 | P00734 | Thrombin | 86.36% | 96.01% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.65% | 96.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.24% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.23% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.47% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.37% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.26% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.95% | 95.89% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.90% | 92.97% |
| CHEMBL5028 | O14672 | ADAM10 | 83.78% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.21% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.80% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.90% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.81% | 93.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.56% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.27% | 92.62% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.12% | 92.88% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.95% | 97.79% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.76% | 89.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.50% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.33% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.29% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.08% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73821796 |
| LOTUS | LTS0125149 |
| wikiData | Q104984543 |