5-[2-(3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,9,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propylidene]-3-methylfuran-2-one
| Internal ID | 9cdfdfb7-334e-4ff7-a9be-bb9614bb131c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 5-[2-(3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,9,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propylidene]-3-methylfuran-2-one |
| SMILES (Canonical) | CC1=CC(=CC(C)C2(CC=C3C2(CCC4C3=CCC5C4(CCC(C5(C)C)O)C)C)C)OC1=O |
| SMILES (Isomeric) | CC1=CC(=CC(C)C2(CC=C3C2(CCC4C3=CCC5C4(CCC(C5(C)C)O)C)C)C)OC1=O |
| InChI | InChI=1S/C30H42O3/c1-18-16-20(33-26(18)32)17-19(2)29(6)14-11-23-21-8-9-24-27(3,4)25(31)12-13-28(24,5)22(21)10-15-30(23,29)7/h8,11,16-17,19,22,24-25,31H,9-10,12-15H2,1-7H3 |
| InChI Key | WAIAURMVELTZIW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O3 |
| Molecular Weight | 450.70 g/mol |
| Exact Mass | 450.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 6.60 |
| There are no found synonyms. |
![2D Structure of 5-[2-(3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,9,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propylidene]-3-methylfuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/e8112350-857b-11ee-bd43-2de4169dd804.jpg "2D Structure of 5-[2-(3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,9,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propylidene]-3-methylfuran-2-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.86% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.38% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.37% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.53% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.47% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.47% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.52% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.79% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.60% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.92% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.06% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.52% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.96% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.97% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.91% | 93.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.89% | 85.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.97% | 96.47% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 81.13% | 93.89% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.42% | 95.92% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.25% | 90.08% |
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 sachalinensis |
| Abies sibirica |
| PubChem | 85447561 |
| LOTUS | LTS0137035 |
| wikiData | Q105300224 |