[(1R,2S,3S)-4-acetyloxy-1-[(2'S,3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-2',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]-2,3,4-trimethylpentyl] acetate
| Internal ID | 1139ca09-5ab5-48bc-8474-a37cae3c03d5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | [(1R,2S,3S)-4-acetyloxy-1-[(2'S,3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-2',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]-2,3,4-trimethylpentyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H54O6/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/h19-20,23-28,36H,10-18H2,1-9H3/t19-,20-,23-,24+,25+,26-,27-,28+,30-,31-,32-,33-/m0/s1 |
| InChI Key | LEHQJKZLLXDHKP-LUFUXGOESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H54O6 |
| Molecular Weight | 546.80 g/mol |
| Exact Mass | 546.39203944 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 6.60 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3S)-4-acetyloxy-1-[(2'S,3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-2',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]-2,3,4-trimethylpentyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d3570f10-8679-11ee-9eb1-612ca1c07531.jpg "2D Structure of [(1R,2S,3S)-4-acetyloxy-1-[(2'S,3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-2',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]-2,3,4-trimethylpentyl] 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 | 98.57% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.40% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 95.67% | 96.01% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.81% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.70% | 94.45% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.77% | 85.31% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.17% | 89.05% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.84% | 96.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.88% | 96.77% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 89.44% | 95.69% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 89.33% | 95.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.27% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.33% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.57% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.42% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.22% | 96.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.10% | 95.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.04% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.72% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.33% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.27% | 93.04% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.09% | 90.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.87% | 92.88% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.43% | 98.03% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.83% | 82.50% |
| CHEMBL3837 | P07711 | Cathepsin L | 82.68% | 96.61% |
| CHEMBL5028 | O14672 | ADAM10 | 82.28% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.13% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.72% | 89.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.55% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.44% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.34% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.66% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.42% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.29% | 96.43% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.25% | 99.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.16% | 100.00% |
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.
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| There are no matching plants. |
| PubChem | 10347434 |
| LOTUS | LTS0076869 |
| wikiData | Q105150583 |