17-(2,6-Dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
| Internal ID | 23ec70ae-12d2-465f-8e62-291ad52e77be |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | 17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H56O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,11-12,18-22,25-30,37-38,41-46H,10,13-16H2,1-8H3 |
| InChI Key | KHZCBNXYSLTLON-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H56O12 |
| Molecular Weight | 680.80 g/mol |
| Exact Mass | 680.37717722 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of 17-(2,6-Dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/2953f0c0-8487-11ee-a3b8-e3be0360577d.jpg "2D Structure of 17-(2,6-Dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one")
| 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 | 99.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.67% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.98% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.91% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.19% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.78% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.65% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.38% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.84% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.34% | 96.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.26% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.95% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.50% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.38% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.27% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.76% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.67% | 86.92% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.71% | 89.34% |
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.
| There are no matching plants. |
| PubChem | 162970704 |
| LOTUS | LTS0211544 |
| wikiData | Q105141391 |