1-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
| Internal ID | 9c7f4a82-a875-4a43-bcd5-b50faa1c1fc5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | 1-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H64O3/c1-9-27(23(2)3)12-10-24(4)32-16-17-33-31-15-13-28-22-29(18-20-38(28,7)34(31)19-21-39(32,33)8)41-37-35-25(5)11-14-30(35)26(6)36(40)42-37/h13,23-27,29-35,37H,9-12,14-22H2,1-8H3 |
| InChI Key | AIGCUOZKEWTYNF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H64O3 |
| Molecular Weight | 580.90 g/mol |
| Exact Mass | 580.48554590 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 12.40 |
| There are no found synonyms. |
![2D Structure of 1-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/914e1f00-8545-11ee-9cf5-d37aac9fb53d.jpg "2D Structure of 1-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-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 | 98.65% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 98.36% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.13% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.21% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.20% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.38% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.20% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.47% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.24% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.61% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.56% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.45% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.13% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.49% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.19% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.70% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.19% | 97.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.87% | 95.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.04% | 98.59% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.71% | 93.67% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.44% | 96.43% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.35% | 90.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.17% | 96.77% |
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.
| Crotalaria emarginella |
| PubChem | 73072987 |
| LOTUS | LTS0122075 |
| wikiData | Q104912757 |