17-(5-ethyl-6-methylhept-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | bdd616bf-2140-409a-8a4b-a86f54a68fa6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | 17-(5-ethyl-6-methylhept-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CCC(=CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C |
| SMILES (Isomeric) | CCC(=CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)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/h9-10,19-20,23-27,30H,7-8,11-18H2,1-6H3 |
| InChI Key | JNYKCGNCXSSXEF-UHFFFAOYSA-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) | 20.20 Ų |
| XlogP | 8.70 |
| There are no found synonyms. |
![2D Structure of 17-(5-ethyl-6-methylhept-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/f673ed40-85c5-11ee-be45-a70e1a1b3de1.jpg "2D Structure of 17-(5-ethyl-6-methylhept-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.64% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.34% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.73% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.26% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.16% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.77% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.67% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.65% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.70% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.79% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.90% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.39% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.30% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.83% | 93.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.64% | 89.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.73% | 100.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.32% | 93.67% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.11% | 85.30% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.04% | 83.10% |
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.
| Centaurea ptosimopappoides |
| Helianthus annuus |
| Paliurus hemsleyanus |
| PubChem | 72728604 |
| LOTUS | LTS0215468 |
| wikiData | Q105132178 |