[(1R,2S,3S)-4-hydroxy-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 | e6dc69d4-df10-4479-84c8-c67326b91d84 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | [(1R,2S,3S)-4-hydroxy-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/C31H52O5/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/h18-19,21-26,33-34H,9-17H2,1-8H3/t18-,19-,21-,22+,23+,24-,25-,26+,28-,29-,30-,31-/m0/s1 |
| InChI Key | MCEICBGPGATZRB-GZNXOJKZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H52O5 |
| Molecular Weight | 504.70 g/mol |
| Exact Mass | 504.38147475 g/mol |
| Topological Polar Surface Area (TPSA) | 79.30 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3S)-4-hydroxy-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/d29791c0-85c1-11ee-a680-7d0662f72123.jpg "2D Structure of [(1R,2S,3S)-4-hydroxy-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 | 99.33% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.15% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.57% | 96.38% |
| CHEMBL204 | P00734 | Thrombin | 94.20% | 96.01% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.76% | 89.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.39% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.26% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.14% | 96.77% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.50% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.78% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.62% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.24% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.62% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.53% | 82.69% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.36% | 98.05% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.03% | 85.31% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.70% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.24% | 89.50% |
| CHEMBL5028 | O14672 | ADAM10 | 84.07% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.03% | 91.07% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.95% | 96.43% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.51% | 92.88% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.74% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.58% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.43% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.32% | 95.89% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.29% | 95.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.91% | 93.18% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.62% | 93.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.26% | 97.28% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.25% | 82.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.94% | 98.10% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.91% | 97.29% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.74% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.47% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.43% | 97.79% |
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 | 11569673 |
| LOTUS | LTS0055212 |
| wikiData | Q105161138 |