2-[[5,6-Dihydroxy-22-(2-hydroxypropan-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 | 2a5dd6ec-27a2-420e-9067-e14c2d271051 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | 2-[[5,6-dihydroxy-22-(2-hydroxypropan-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/C35H56O10/c1-16-12-18-27(30(4,5)41)45-35(44-18)14-32(7)26-22(39)21(38)25-29(2,3)19(43-28-23(40)20(37)17(36)13-42-28)8-9-33(25)15-34(26,33)11-10-31(32,6)24(16)35/h16-28,36-41H,8-15H2,1-7H3 |
| InChI Key | IBFSNKFLAGACSY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H56O10 |
| Molecular Weight | 636.80 g/mol |
| Exact Mass | 636.38734798 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of 2-[[5,6-Dihydroxy-22-(2-hydroxypropan-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/2023/11/3d685130-862a-11ee-995e-8de432ee075e.jpg "2D Structure of 2-[[5,6-Dihydroxy-22-(2-hydroxypropan-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 | 98.87% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.26% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.76% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.83% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.83% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.67% | 92.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.03% | 96.95% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 89.42% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.99% | 97.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.97% | 92.88% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.97% | 82.69% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.93% | 95.38% |
| CHEMBL204 | P00734 | Thrombin | 85.78% | 96.01% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.36% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.66% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.45% | 91.49% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 83.36% | 98.99% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.03% | 96.61% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.85% | 97.53% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.65% | 95.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.41% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.02% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.29% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.18% | 97.79% |
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.
| Astragalus orbiculatus |
| PubChem | 14376711 |
| LOTUS | LTS0190220 |
| wikiData | Q105036490 |