[(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8R,9R,10S,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate
| Internal ID | 445e23c8-8f91-496b-a1a1-438f19c7296f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
| IUPAC Name | [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8R,9R,10S,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-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(CCC3(C2CC=C4C3CC(C(C4(C)C)O)O)C)C)C)O)O |
| SMILES (Isomeric) | CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C)C)C)O)O |
| InChI | InChI=1S/C32H50O7/c1-18(33)39-27(2,3)13-12-24(36)32(9,38)25-22(35)17-31(8)23-11-10-19-20(16-21(34)26(37)28(19,4)5)29(23,6)14-15-30(25,31)7/h10,12-13,20-23,25-26,34-35,37-38H,11,14-17H2,1-9H3/b13-12+/t20-,21+,22-,23-,25+,26-,29+,30-,31+,32+/m1/s1 |
| InChI Key | IKSJKQPSKMJELE-IMLTXFEXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O7 |
| Molecular Weight | 546.70 g/mol |
| Exact Mass | 546.35565393 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8R,9R,10S,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/713be540-849d-11ee-ae2a-0b2bd01b9392.jpg "2D Structure of [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8R,9R,10S,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.49% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.92% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.41% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.83% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.18% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.43% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.69% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.36% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.82% | 85.31% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.59% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.35% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.61% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.92% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.80% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.57% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.57% | 91.07% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.13% | 97.05% |
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.
| Sloanea zuliaensis |
| PubChem | 162916780 |
| LOTUS | LTS0041893 |
| wikiData | Q105114902 |