[6-hydroxy-6-[16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptan-2-yl] acetate
| Internal ID | fe9feec3-7a17-43fc-a559-fa034db00466 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | [6-hydroxy-6-[16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptan-2-yl] acetate |
| SMILES (Canonical) | CC(=O)OC(C)(C)CCC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)O)O |
| SMILES (Isomeric) | CC(=O)OC(C)(C)CCC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)O)O |
| InChI | InChI=1S/C38H58O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,20-24,27-30,32,39,41,44-46,48H,11-17H2,1-9H3 |
| InChI Key | KSENPDOZJGRJHR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H58O13 |
| Molecular Weight | 722.90 g/mol |
| Exact Mass | 722.38774190 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of [6-hydroxy-6-[16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/dad2f1b0-859a-11ee-b75e-cf3d0845b794.jpg "2D Structure of [6-hydroxy-6-[16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptan-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 | 99.43% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.23% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.84% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.76% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.55% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.39% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.86% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.65% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.24% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.82% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.30% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.83% | 90.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.63% | 92.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.13% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.26% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.25% | 85.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.23% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.88% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.56% | 92.94% |
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 | 75110956 |
| LOTUS | LTS0124470 |
| wikiData | Q105145381 |