[3'-(1,4-Diacetyloxy-2,3,4-trimethylpentyl)-3-hydroxy-3',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-16-yl] acetate
| Internal ID | c60b99da-86d3-4194-af43-8dc076ec6647 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | [3'-(1,4-diacetyloxy-2,3,4-trimethylpentyl)-3-hydroxy-3',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-16-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H56O8/c1-19(20(2)31(6,7)42-23(5)38)30(41-22(4)37)34(10)35(43-34)29(40-21(3)36)18-28-26-12-11-24-17-25(39)13-15-32(24,8)27(26)14-16-33(28,35)9/h19-20,24-30,39H,11-18H2,1-10H3 |
| InChI Key | JEKIIXRFBJYHSH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H56O8 |
| Molecular Weight | 604.80 g/mol |
| Exact Mass | 604.39751874 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of [3'-(1,4-Diacetyloxy-2,3,4-trimethylpentyl)-3-hydroxy-3',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-16-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c2cbba80-8550-11ee-8f75-79b41f1b1858.jpg "2D Structure of [3'-(1,4-Diacetyloxy-2,3,4-trimethylpentyl)-3-hydroxy-3',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-16-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.99% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.49% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.48% | 94.45% |
| CHEMBL204 | P00734 | Thrombin | 93.02% | 96.01% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.14% | 95.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.03% | 85.31% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.96% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.70% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.98% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.38% | 91.19% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 89.07% | 95.69% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.48% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.27% | 93.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.93% | 89.05% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.37% | 95.71% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 87.13% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.84% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.72% | 97.14% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.46% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.42% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.72% | 89.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.66% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.64% | 97.79% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.25% | 93.04% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.38% | 82.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.14% | 96.43% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 84.12% | 99.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.88% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.51% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.11% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.07% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.70% | 96.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.67% | 91.07% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.22% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.06% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.74% | 95.58% |
| CHEMBL5028 | O14672 | ADAM10 | 80.36% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73818449 |
| LOTUS | LTS0051043 |
| wikiData | Q105126162 |