[(2S,3R,4S,5R)-5-hydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate
| Internal ID | 9e0456f5-c33d-4598-ab92-e00abf7e2bdf |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | [(2S,3R,4S,5R)-5-hydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H78O18/c1-21-30(53)32(55)34(57)40(61-21)65-36-35(62-22(2)49)25(52)19-60-41(36)64-28-11-13-48-20-47(48)15-14-44(7)37(46(9)12-10-29(66-46)43(5,6)58)23(50)17-45(44,8)27(47)16-26(38(48)42(28,3)4)63-39-33(56)31(54)24(51)18-59-39/h21,23-41,50-58H,10-20H2,1-9H3/t21-,23-,24+,25+,26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36+,37-,38-,39-,40-,41-,44+,45-,46+,47-,48+/m0/s1 |
| InChI Key | MWBRLLYGDSLFHT-GVNPSAIJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C48H78O18 |
| Molecular Weight | 943.10 g/mol |
| Exact Mass | 942.51881563 g/mol |
| Topological Polar Surface Area (TPSA) | 273.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5R)-5-hydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/865c1780-87bc-11ee-8619-adce0582fd20.jpg "2D Structure of [(2S,3R,4S,5R)-5-hydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-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 | 98.41% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.03% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.51% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.70% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.99% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.27% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.02% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.47% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.03% | 96.95% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 89.50% | 95.38% |
| CHEMBL204 | P00734 | Thrombin | 88.20% | 96.01% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.82% | 95.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.39% | 92.94% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.84% | 97.36% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 86.33% | 97.31% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.15% | 83.57% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.07% | 91.24% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.16% | 95.58% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.85% | 85.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.78% | 97.14% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.56% | 95.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.02% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.76% | 98.95% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.58% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.38% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.80% | 95.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.75% | 97.21% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.52% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.14% | 95.00% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.72% | 98.99% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.36% | 92.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.27% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.81% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.65% | 89.50% |
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 sieversianus |
| PubChem | 101129083 |
| LOTUS | LTS0095102 |
| wikiData | Q105173496 |