(2S,3R,4S,5R)-2-[[(1R,3S,4R,5S,7S,9S,12R,14S,17R,18S,19R,21R,22S)-5-hydroxy-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 | cd8e4e5c-04ec-4c26-af90-d090ad87151e |
| 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,4R,5S,7S,9S,12R,14S,17R,18S,19R,21R,22S)-5-hydroxy-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/C35H56O9/c1-17-12-20-27(30(4,5)40)44-35(43-20)15-32(7)26-18(36)13-21-29(2,3)22(42-28-24(39)23(38)19(37)14-41-28)8-9-33(21)16-34(26,33)11-10-31(32,6)25(17)35/h17-28,36-40H,8-16H2,1-7H3/t17-,18+,19-,20-,21-,22+,23+,24-,25+,26-,27+,28+,31-,32+,33-,34+,35-/m1/s1 |
| InChI Key | MKQCLTNEQAMHGK-FTHJTPBPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H56O9 |
| Molecular Weight | 620.80 g/mol |
| Exact Mass | 620.39243336 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5R)-2-[[(1R,3S,4R,5S,7S,9S,12R,14S,17R,18S,19R,21R,22S)-5-hydroxy-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/2023/11/1ec84510-8700-11ee-820a-5393494f1997.jpg "2D Structure of (2S,3R,4S,5R)-2-[[(1R,3S,4R,5S,7S,9S,12R,14S,17R,18S,19R,21R,22S)-5-hydroxy-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 | 98.31% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.77% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.20% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.16% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.83% | 97.09% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 90.28% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.18% | 92.88% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.30% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.17% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.26% | 96.95% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.98% | 95.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.89% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.67% | 82.69% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.33% | 91.03% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.90% | 97.31% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 83.80% | 98.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.76% | 89.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.32% | 95.69% |
| CHEMBL204 | P00734 | Thrombin | 83.12% | 96.01% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.92% | 96.43% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.83% | 97.53% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.23% | 91.07% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.69% | 97.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.51% | 95.50% |
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 | 162858515 |
| LOTUS | LTS0205214 |
| wikiData | Q105166140 |