2-[2-(3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)propyl]-4-methyl-2H-furan-5-one
| Internal ID | 4afbb2b4-4479-427d-bebc-958faf9d4a41 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 2-[2-(3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)propyl]-4-methyl-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44O3/c1-17(15-19-16-18(2)26(31)32-19)21-8-9-22-20-7-10-24-27(3,4)25(30)12-14-29(24,6)23(20)11-13-28(21,22)5/h7,16-17,19,21-25,30H,8-15H2,1-6H3 |
| InChI Key | UCIRXCPITKWQAA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O3 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 6.90 |
| There are no found synonyms. |
![2D Structure of 2-[2-(3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)propyl]-4-methyl-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/c4bf6110-85a5-11ee-a2c7-3d6fedea282d.jpg "2D Structure of 2-[2-(3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)propyl]-4-methyl-2H-furan-5-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.17% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.24% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.92% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.43% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.16% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.11% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.96% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.92% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.81% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.73% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.28% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.00% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.31% | 96.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.89% | 93.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.69% | 93.99% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.26% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.15% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.77% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.32% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.57% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.48% | 94.73% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.00% | 85.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.37% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.20% | 90.71% |
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.
| Abies firma |
| PubChem | 162885486 |
| LOTUS | LTS0231676 |
| wikiData | Q105269934 |