(8R,9S,10S,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 496dc912-d74d-461f-8ae3-f5e5f415501d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (8R,9S,10S,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-22,24-27H,7-18H2,1-6H3/t20-,21?,22?,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChI Key | BVVFRHKBULZQCQ-ZQOZHJILSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H50O |
| Molecular Weight | 414.70 g/mol |
| Exact Mass | 414.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 9.70 |
| There are no found synonyms. |
![2D Structure of (8R,9S,10S,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/bf480900-8818-11ee-9065-27d4b23f956e.jpg "2D Structure of (8R,9S,10S,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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 | 96.53% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.20% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.60% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.01% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.54% | 90.71% |
| CHEMBL240 | Q12809 | HERG | 90.63% | 89.76% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.98% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.71% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.35% | 97.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 88.83% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.59% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.76% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.35% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.35% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.56% | 90.17% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.88% | 85.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.86% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.72% | 93.56% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.67% | 93.18% |
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 | 102182126 |
| LOTUS | LTS0137168 |
| wikiData | Q104946912 |