[(8R,10R,12R,14R)-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxofuran-2-yl]-3-oxo-5,6,7,9,11,12,13,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate
| Internal ID | f7ff49b4-3a7d-48f0-8a1a-04154f64edb3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | [(8R,10R,12R,14R)-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxofuran-2-yl]-3-oxo-5,6,7,9,11,12,13,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C(CCC3C2(C=CC(=O)C3(C)C)C)(C4(C1C(CC4)C5(C=CC(=O)O5)C)C)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1CC2[C@@](CCC3[C@@]2(C=CC(=O)C3(C)C)C)([C@]4(C1C(CC4)[C@@]5(C=CC(=O)O5)C)C)C |
| InChI | InChI=1S/C29H40O5/c1-17(30)33-19-16-21-26(4)12-10-22(31)25(2,3)20(26)9-14-27(21,5)28(6)13-8-18(24(19)28)29(7)15-11-23(32)34-29/h10-12,15,18-21,24H,8-9,13-14,16H2,1-7H3/t18?,19-,20?,21?,24?,26+,27-,28-,29+/m1/s1 |
| InChI Key | HHADFXKLJQYGKX-KZEHPBANSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O5 |
| Molecular Weight | 468.60 g/mol |
| Exact Mass | 468.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of [(8R,10R,12R,14R)-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxofuran-2-yl]-3-oxo-5,6,7,9,11,12,13,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8cada980-83d8-11ee-add4-d71875065e6f.jpg "2D Structure of [(8R,10R,12R,14R)-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxofuran-2-yl]-3-oxo-5,6,7,9,11,12,13,15,16,17-decahydrocyclopenta[a]phenanthren-12-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 | 97.91% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.40% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.99% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.09% | 86.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.00% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.54% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.47% | 94.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.28% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.81% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.20% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.84% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.58% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.38% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.12% | 97.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.88% | 97.28% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.68% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.62% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.29% | 93.04% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.04% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.47% | 96.77% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.43% | 94.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.04% | 99.23% |
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.
| Cleome africana |
| PubChem | 162927960 |
| LOTUS | LTS0069376 |
| wikiData | Q105028115 |