[3-(11,16-Dihydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-1-(3,3-dimethyloxiran-2-yl)butyl] acetate
| Internal ID | 59858d58-fc05-4b20-b1c5-24a0f3a07f24 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [3-(11,16-dihydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-1-(3,3-dimethyloxiran-2-yl)butyl] acetate |
| SMILES (Canonical) | CC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2O)C)C)(C)C)C)O |
| SMILES (Isomeric) | CC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2O)C)C)(C)C)C)O |
| InChI | InChI=1S/C32H50O6/c1-17(14-22(37-18(2)33)27-29(5,6)38-27)25-19-15-20(34)26-30(7)12-11-24(36)28(3,4)23(30)10-13-31(26,8)32(19,9)16-21(25)35/h17,20-23,26-27,34-35H,10-16H2,1-9H3 |
| InChI Key | QXTFJHAHEZDLDP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O6 |
| Molecular Weight | 530.70 g/mol |
| Exact Mass | 530.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 96.40 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of [3-(11,16-Dihydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-1-(3,3-dimethyloxiran-2-yl)butyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a657d280-86d7-11ee-886c-af893a84b846.jpg "2D Structure of [3-(11,16-Dihydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-1-(3,3-dimethyloxiran-2-yl)butyl] 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 | 98.56% | 91.11% |
| CHEMBL204 | P00734 | Thrombin | 98.09% | 96.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.58% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.18% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.15% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.09% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.35% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.79% | 82.69% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.10% | 96.61% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.72% | 90.71% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 83.85% | 92.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.61% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.45% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.11% | 95.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.96% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.90% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.38% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.38% | 98.75% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.19% | 99.35% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.86% | 98.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.08% | 95.56% |
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.
| Alisma plantago-aquatica |
| Jacobaea vulgaris |
| PubChem | 14036816 |
| LOTUS | LTS0072281 |
| wikiData | Q105160385 |