(8S,9S,10R,13S,14S,17S)-17-[(2S,5R)-5-ethyl-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 15115a96-55f0-47ae-ac4d-924eeb237bbd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (8S,9S,10R,13S,14S,17S)-17-[(2S,5R)-5-ethyl-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46O2/c1-7-20(19(2)3)12-17-29(6,31)26-11-10-24-23-9-8-21-18-22(30)13-15-27(21,4)25(23)14-16-28(24,26)5/h8-9,18-20,23-26,31H,7,10-17H2,1-6H3/t20-,23+,24+,25+,26+,27+,28+,29+/m1/s1 |
| InChI Key | FJSHXHADCXOEON-XBZSDJTPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O2 |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.30 |
| There are no found synonyms. |
![2D Structure of (8S,9S,10R,13S,14S,17S)-17-[(2S,5R)-5-ethyl-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/357ea800-83f7-11ee-9dd1-af7bbc0ca1b6.jpg "2D Structure of (8S,9S,10R,13S,14S,17S)-17-[(2S,5R)-5-ethyl-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one")
| 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 | 99.50% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.16% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.01% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.09% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.18% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.06% | 96.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.91% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.87% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.79% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.57% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.94% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.32% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.26% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.64% | 90.71% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.62% | 93.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.15% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.00% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.17% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.57% | 93.40% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.53% | 96.90% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.52% | 92.62% |
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.
| Ailanthus altissima |
| PubChem | 162909708 |
| LOTUS | LTS0191616 |
| wikiData | Q104996293 |