(5R,9R,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
| Internal ID | ab08d680-4f3b-41f0-927d-e72003dc3a9c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (5R,9R,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h19-20,22,24-25,27H,5,8-18H2,1-4,6-7H3/t20-,22+,24-,25+,27+,29-,30+/m1/s1 |
| InChI Key | OIQXLYXVBPOAHN-WYYSBJOASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H48O |
| Molecular Weight | 424.70 g/mol |
| Exact Mass | 424.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 8.80 |
| There are no found synonyms. |
![2D Structure of (5R,9R,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/theonellasterone.jpg "2D Structure of (5R,9R,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.83% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.79% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.70% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.47% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.13% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.53% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.17% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.89% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.41% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.22% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.46% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.90% | 93.04% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.88% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.75% | 92.62% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.32% | 99.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.86% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.56% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.41% | 94.75% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.25% | 94.78% |
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 | 9979808 |
| LOTUS | LTS0056997 |
| wikiData | Q105192687 |