(8S,9R,10R,13R,14S)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 81fe4675-7cfe-445d-aa6b-bc256e82a531 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (8S,9R,10R,13R,14S)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(C)C |
| SMILES (Isomeric) | CCC(CCC(C)C1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(C)C |
| InChI | InChI=1S/C29H48O/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/h18-21,24-27H,7-17H2,1-6H3/t20?,21?,24-,25?,26-,27+,28-,29+/m0/s1 |
| InChI Key | RUVUHIUYGJBLGI-DRVFQJPHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O |
| Molecular Weight | 412.70 g/mol |
| Exact Mass | 412.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 9.30 |
| There are no found synonyms. |
![2D Structure of (8S,9R,10R,13R,14S)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/cb7f64b0-85f6-11ee-9476-110503ba335f.jpg "2D Structure of (8S,9R,10R,13R,14S)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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 | 97.54% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 96.18% | 89.76% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.14% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.76% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.42% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 94.99% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.26% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.74% | 93.99% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.52% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.21% | 95.56% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 89.17% | 94.78% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.00% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.96% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.55% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.31% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.27% | 90.17% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.52% | 93.18% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.48% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.14% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.84% | 95.93% |
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.
| Cinnamomum kotoense |
| Juniperus formosana |
| Mandevilla martiana |
| Nectandra puberula |
| Nectandra turbacensis |
| Prunus africana |
| Trichilia hirta |
| PubChem | 137795118 |
| LOTUS | LTS0111382 |
| wikiData | Q104399231 |