(2S,3R,4S,5R)-2-[[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
| Internal ID | 7920a06e-1d41-49f2-9b78-7ffdf17f32a8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | (2S,3R,4S,5R)-2-[[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H58O8/c1-19-15-21-28(31(4,5)40-8)44-36(43-21)17-33(7)23-10-9-22-30(2,3)24(42-29-26(39)25(38)20(37)16-41-29)11-12-34(22)18-35(23,34)14-13-32(33,6)27(19)36/h19-29,37-39H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,24+,25+,26-,27-,28+,29+,32-,33+,34-,35+,36-/m1/s1 |
| InChI Key | YAZDNQSNQDPZEA-XOYUCXOGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H58O8 |
| Molecular Weight | 618.80 g/mol |
| Exact Mass | 618.41316880 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5R)-2-[[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/42a91a00-85af-11ee-a984-59cfa3795b57.jpg "2D Structure of (2S,3R,4S,5R)-2-[[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.37% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.30% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.46% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.65% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.36% | 92.94% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.19% | 92.88% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.75% | 96.61% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.55% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.04% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.46% | 91.49% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.14% | 95.38% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 88.06% | 98.99% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 87.48% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.44% | 91.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.05% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.79% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.52% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.18% | 100.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.05% | 94.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.91% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.09% | 92.62% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.58% | 97.31% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.56% | 91.24% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.16% | 82.38% |
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.
| Actaea racemosa |
| PubChem | 163062506 |
| LOTUS | LTS0071106 |
| wikiData | Q105345717 |