[6-hydroxy-2-methyl-5-oxo-6-(2,7,16-trihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-3-en-2-yl] acetate
| Internal ID | c2b99fac-06e0-42d2-9b96-fb589d60d186 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
| IUPAC Name | [6-hydroxy-2-methyl-5-oxo-6-(2,7,16-trihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-3-en-2-yl] acetate |
| SMILES (Canonical) | CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2C(C=C4C3CC(C(=O)C4(C)C)O)O)C)C)C)O)O |
| SMILES (Isomeric) | CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2C(C=C4C3CC(C(=O)C4(C)C)O)O)C)C)C)O)O |
| InChI | InChI=1S/C32H46O9/c1-16(33)41-27(2,3)11-10-22(37)32(9,40)25-21(36)14-29(6)24-19(34)12-17-18(13-20(35)26(39)28(17,4)5)31(24,8)23(38)15-30(25,29)7/h10-12,18-21,24-25,34-36,40H,13-15H2,1-9H3 |
| InChI Key | JWTLSWGHJPRCIB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H46O9 |
| Molecular Weight | 574.70 g/mol |
| Exact Mass | 574.31418304 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of [6-hydroxy-2-methyl-5-oxo-6-(2,7,16-trihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-3-en-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/536acd10-8548-11ee-a7ab-b1b09a11d165.jpg "2D Structure of [6-hydroxy-2-methyl-5-oxo-6-(2,7,16-trihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-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 | 97.87% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.34% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.80% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.92% | 98.95% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 92.40% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.99% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.57% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.33% | 95.56% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.87% | 87.67% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.24% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.80% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.48% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.29% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.37% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.03% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.17% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.08% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.12% | 82.69% |
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.
| Cucumis melo |
| PubChem | 74932474 |
| LOTUS | LTS0128351 |
| wikiData | Q105136365 |