3-Methyl-5-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propylidene]furan-2-one
| Internal ID | 7f388ce5-b7cd-4d66-8356-8314bdfe8dca |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 3-methyl-5-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propylidene]furan-2-one |
| SMILES (Canonical) | CC1=CC(=CC(C)C2CCC3(C2(CCC4=C3CCC5C4(CCC(=O)C5(C)C)C)C)C)OC1=O |
| SMILES (Isomeric) | CC1=CC(=CC(C)C2CCC3(C2(CCC4=C3CCC5C4(CCC(=O)C5(C)C)C)C)C)OC1=O |
| InChI | InChI=1S/C30H42O3/c1-18(16-20-17-19(2)26(32)33-20)21-10-14-30(7)23-8-9-24-27(3,4)25(31)12-13-28(24,5)22(23)11-15-29(21,30)6/h16-18,21,24H,8-15H2,1-7H3 |
| InChI Key | WADYKEXZFJETKH-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) | 43.40 Ų |
| XlogP | 6.80 |
| There are no found synonyms. |
![2D Structure of 3-Methyl-5-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propylidene]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/bd19fb10-8569-11ee-a155-d1cbf2144c2a.jpg "2D Structure of 3-Methyl-5-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propylidene]furan-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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.65% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.49% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.16% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.27% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.13% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.45% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.58% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.10% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.27% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.21% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.95% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.17% | 82.69% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.72% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.27% | 97.14% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.19% | 85.11% |
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 sibirica |
| PubChem | 586541 |
| LOTUS | LTS0209934 |
| wikiData | Q105300165 |