Astrasieversianin XI
| Internal ID | 9e2561da-9b69-41b3-852d-faee0996b3c7 |
| 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-[[(3R,9R,12S,14R,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]-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/C48H78O18/c1-21-30(52)33(55)35(57)40(61-21)65-36-32(54)26(62-22(2)49)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)16-25(38(48)42(28,3)4)63-39-34(56)31(53)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 | ANUFIKIFSCIVQK-YUGLHUJHSA-N |
| Popularity | 3 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 |
| 101843-86-1 |
| [(3R,4S,5R,6S)-4-hydroxy-6-[[(3R,9R,12S,14R,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]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate |
| Asn-XI |
| beta-D-Xylopyranoside, (3beta,6alpha,16beta,24S)-20,24-epoxy-16,25-dihydroxy-6-(beta-D-xylopyranosyloxy)-9,19-cyclolanostan-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-, 4-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 | 98.93% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.07% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.12% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.98% | 96.77% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.68% | 97.36% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.25% | 94.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.73% | 95.58% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 91.70% | 83.57% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.75% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.46% | 92.94% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.03% | 85.31% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 88.91% | 97.31% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.46% | 91.07% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.30% | 96.09% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.05% | 95.71% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.87% | 95.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.38% | 91.19% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.72% | 95.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.96% | 100.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 85.80% | 95.69% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.57% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.44% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.44% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.18% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.25% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.06% | 97.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.10% | 95.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.46% | 91.24% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.41% | 89.50% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.41% | 97.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.39% | 95.89% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.96% | 100.00% |
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 | 127985 |
| LOTUS | LTS0126621 |
| wikiData | Q104915415 |