[(E,6S)-6-[(7R,8S,9S,10R,13R,14S,16R,17R)-7,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
| Internal ID | cc2c6e17-ca17-4400-8981-6f5d4ab44b10 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | [(E,6S)-6-[(7R,8S,9S,10R,13R,14S,16R,17R)-7,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H54O14/c1-17(40)52-33(2,3)11-10-24(43)38(9,49)30-21(42)14-35(6)29-20(41)12-18-19(37(29,8)25(44)15-36(30,35)7)13-22(31(48)34(18,4)5)50-32-28(47)27(46)26(45)23(16-39)51-32/h10-13,19-21,23,26-30,32,39,41-42,45-47,49H,14-16H2,1-9H3/b11-10+/t19-,20-,21-,23-,26-,27+,28-,29+,30+,32-,35+,36-,37-,38-/m1/s1 |
| InChI Key | VJTYFWONTVLZJR-VDSZJCAQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H54O14 |
| Molecular Weight | 734.80 g/mol |
| Exact Mass | 734.35135639 g/mol |
| Topological Polar Surface Area (TPSA) | 238.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of [(E,6S)-6-[(7R,8S,9S,10R,13R,14S,16R,17R)-7,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f7b1f580-8604-11ee-9b3d-a7b0a170b8d7.jpg "2D Structure of [(E,6S)-6-[(7R,8S,9S,10R,13R,14S,16R,17R)-7,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.68% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.69% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.10% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.43% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.12% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.95% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.34% | 89.34% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 89.32% | 87.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.10% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.81% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.70% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.27% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.96% | 96.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.68% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.60% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.92% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.85% | 97.05% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.55% | 91.49% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.18% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.58% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.56% | 94.00% |
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.
| Citrullus colocynthis |
| PubChem | 163008777 |
| LOTUS | LTS0123756 |
| wikiData | Q105287507 |