[(3R,4S,5R,6S)-4-hydroxy-6-[[(3S,5R,6S,8R,9R,10S,13R,14S,16S,17R)-16-hydroxy-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,10,13,14-hexamethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate
| Internal ID | 7fc6cf76-33b1-4b80-9e09-e9e147590322 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | [(3R,4S,5R,6S)-4-hydroxy-6-[[(3S,5R,6S,8R,9R,10S,13R,14S,16S,17R)-16-hydroxy-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,10,13,14-hexamethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H84O19/c1-22-31(54)34(57)36(59)41(63-22)68-38-33(56)27(64-23(2)52)21-62-43(38)67-29-12-14-47(8)40(44(29,3)4)25(65-42-37(60)35(58)32(55)26(20-51)66-42)18-28-46(47,7)16-17-48(9)39(24(53)19-49(28,48)10)50(11)15-13-30(69-50)45(5,6)61/h22,24-43,51,53-61H,12-21H2,1-11H3/t22-,24-,25-,26+,27+,28+,29-,30-,31-,32+,33-,34+,35-,36+,37+,38+,39-,40-,41-,42+,43-,46+,47-,48+,49-,50+/m0/s1 |
| InChI Key | ZDQTXWGUDCCAQL-NHNVOVSLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C50H84O19 |
| Molecular Weight | 989.20 g/mol |
| Exact Mass | 988.56068045 g/mol |
| Topological Polar Surface Area (TPSA) | 293.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of [(3R,4S,5R,6S)-4-hydroxy-6-[[(3S,5R,6S,8R,9R,10S,13R,14S,16S,17R)-16-hydroxy-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,10,13,14-hexamethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/55cc7ac0-82f3-11ee-a5cd-4984e1a29095.jpg "2D Structure of [(3R,4S,5R,6S)-4-hydroxy-6-[[(3S,5R,6S,8R,9R,10S,13R,14S,16S,17R)-16-hydroxy-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,10,13,14-hexamethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-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 | 98.59% | 91.11% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 97.35% | 95.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.54% | 94.45% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.30% | 97.36% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.85% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.55% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.18% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.12% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.90% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.84% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.84% | 97.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 90.07% | 95.38% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.41% | 91.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.20% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.27% | 92.94% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.23% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.82% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.54% | 91.07% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.85% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.74% | 95.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.43% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.11% | 93.04% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.04% | 89.05% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.78% | 95.58% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.82% | 97.28% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 81.66% | 97.31% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.49% | 97.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.48% | 95.71% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.02% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.86% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.80% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.45% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.16% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.11% | 96.77% |
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 sieversianus |
| PubChem | 162850173 |
| LOTUS | LTS0127925 |
| wikiData | Q105372615 |