[4-acetyloxy-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 | a50dd784-cd40-4d9b-bf1c-8d82a8809393 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | [4-acetyloxy-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/C33H52O6/c1-19(20(2)29(5,6)38-22(4)35)28(37-21(3)34)32(9)33(39-32)17-14-27-25-11-10-23-18-24(36)12-15-30(23,7)26(25)13-16-31(27,33)8/h19-20,23,25-28H,10-18H2,1-9H3 |
| InChI Key | FVZOEIVUTGXCOH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H52O6 |
| Molecular Weight | 544.80 g/mol |
| Exact Mass | 544.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 82.20 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of [4-acetyloxy-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/2023/11/90094420-8565-11ee-be24-0fdbe4391043.jpg "2D Structure of [4-acetyloxy-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 | 98.87% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.50% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.14% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.84% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.73% | 98.95% |
| CHEMBL204 | P00734 | Thrombin | 89.76% | 96.01% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.81% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.95% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.49% | 95.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.73% | 96.77% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.70% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.56% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.25% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.60% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.31% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.28% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.70% | 90.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.36% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.34% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.13% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.13% | 91.07% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.79% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.76% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.69% | 89.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.53% | 92.88% |
| CHEMBL5028 | O14672 | ADAM10 | 81.49% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.60% | 100.00% |
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compound!
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| There are no matching plants. |
| PubChem | 85219487 |
| LOTUS | LTS0056294 |
| wikiData | Q105003048 |