3-hydroxy-4,4,10,13,14-pentamethyl-17-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione
| Internal ID | 7f555782-230a-40f3-8c3f-5aa0b6e68f34 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 3-hydroxy-4,4,10,13,14-pentamethyl-17-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione |
| SMILES (Canonical) | CC1=CC(OC1=O)CC(C)C2CCC3(C2(CC(=O)C4=C3C(=O)CC5C4(CCC(C5(C)C)O)C)C)C |
| SMILES (Isomeric) | CC1=CC(OC1=O)CC(C)C2CCC3(C2(CC(=O)C4=C3C(=O)CC5C4(CCC(C5(C)C)O)C)C)C |
| InChI | InChI=1S/C30H42O5/c1-16(12-18-13-17(2)26(34)35-18)19-8-11-29(6)25-20(31)14-22-27(3,4)23(33)9-10-28(22,5)24(25)21(32)15-30(19,29)7/h13,16,18-19,22-23,33H,8-12,14-15H2,1-7H3 |
| InChI Key | HLUQVXLYUWTXKM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O5 |
| Molecular Weight | 482.60 g/mol |
| Exact Mass | 482.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of 3-hydroxy-4,4,10,13,14-pentamethyl-17-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/cfcdd3f0-85eb-11ee-a6e0-e7c6aa593cc9.jpg "2D Structure of 3-hydroxy-4,4,10,13,14-pentamethyl-17-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.25% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.11% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.73% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.36% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.09% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.48% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.29% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.57% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.35% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.25% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.10% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.33% | 93.56% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 83.22% | 88.84% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.65% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.19% | 90.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.14% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.79% | 95.89% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 80.20% | 93.89% |
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 mariesii |
| PubChem | 163044594 |
| LOTUS | LTS0079654 |
| wikiData | Q105030307 |