[6-(3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
| Internal ID | ce6c0cf3-71ff-4431-8426-d778eb92fdd6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
| IUPAC Name | [6-(3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate |
| SMILES (Canonical) | CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(=O)C(C4(C)C)O)C)C)C)O)O |
| SMILES (Isomeric) | CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(=O)C(C4(C)C)O)C)C)C)O)O |
| InChI | InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19,21-22,25-26,35,38-39H,11,14-16H2,1-9H3 |
| InChI Key | WTBZNVRBNJWSPF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H46O8 |
| Molecular Weight | 558.70 g/mol |
| Exact Mass | 558.31926842 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 2.50 |
| 89647-62-1 |
| D85127 |
![2D Structure of [6-(3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/bcb2dad0-83ce-11ee-bd77-5fa073bebe51.jpg "2D Structure of [6-(3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-5-oxohept-3-en-2-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 | 97.37% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.16% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.21% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.46% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.45% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.12% | 86.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.55% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.22% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.67% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.66% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.36% | 91.07% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.41% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.28% | 91.19% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.08% | 95.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.82% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.86% | 89.34% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.90% | 96.39% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.38% | 97.09% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.71% | 91.03% |
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.
| Bryonia cretica |
| Cucurbita foetidissima |
| Ipomopsis aggregata |
| PubChem | 434841 |
| LOTUS | LTS0109761 |
| wikiData | Q105312382 |