[(2S,3R,5R,8R,9S,10S,13R,14S)-2,14-dihydroxy-10,13-dimethyl-11-oxo-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,12,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | d6e6e2c0-1e6e-4350-a0b2-01905e246118 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | [(2S,3R,5R,8R,9S,10S,13R,14S)-2,14-dihydroxy-10,13-dimethyl-11-oxo-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,12,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H32O7/c1-13(26)32-20-9-15-4-5-17-22(23(15,2)10-18(20)27)19(28)11-24(3)16(6-7-25(17,24)30)14-8-21(29)31-12-14/h6,8,15,17-18,20,22,27,30H,4-5,7,9-12H2,1-3H3/t15-,17-,18+,20-,22-,23+,24-,25+/m1/s1 |
| InChI Key | XURSEJHINUAAFD-IXYLZVJVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H32O7 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,5R,8R,9S,10S,13R,14S)-2,14-dihydroxy-10,13-dimethyl-11-oxo-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,12,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f0e7fe10-8655-11ee-9661-19afde696141.jpg "2D Structure of [(2S,3R,5R,8R,9S,10S,13R,14S)-2,14-dihydroxy-10,13-dimethyl-11-oxo-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,12,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.36% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.96% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.29% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.34% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.22% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.15% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.28% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.09% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.49% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.14% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.99% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.77% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.63% | 94.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.25% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.86% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.56% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.13% | 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.
| Anodendron affine |
| PubChem | 21636041 |
| LOTUS | LTS0089341 |
| wikiData | Q105342543 |