[(2S,3R,4S,5R)-5-hydroxy-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-14-hydroxy-15-[(2S,5R)-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,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] acetate
Internal ID | 4ecca0c2-7ae0-4f70-adde-c363e104067a |
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,8S,9S,11R,12S,14S,15R,16R)-14-hydroxy-15-[(2S,5R)-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,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] acetate |
SMILES (Canonical) | CC(=O)OC1C(COC(C1OC2C(C(C(CO2)O)O)O)OC3CCC45CC46CCC7(C(C(CC7(C6CC(C5C3(C)C)OC8C(C(C(CO8)O)O)O)C)O)C9(CCC(O9)C(C)(C)O)C)C)O |
SMILES (Isomeric) | CC(=O)O[C@H]1[C@@H](CO[C@H]([C@@H]1O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O[C@H]3CC[C@]45C[C@]46CC[C@@]7([C@H]([C@H](C[C@]7([C@H]6C[C@@H]([C@@H]5C3(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O)[C@@]9(CC[C@@H](O9)C(C)(C)O)C)C)O |
InChI | InChI=1S/C47H76O18/c1-21(48)61-34-25(52)19-60-40(35(34)64-39-33(56)31(54)24(51)18-59-39)63-28-10-12-47-20-46(47)14-13-43(6)36(45(8)11-9-29(65-45)42(4,5)57)22(49)16-44(43,7)27(46)15-26(37(47)41(28,2)3)62-38-32(55)30(53)23(50)17-58-38/h22-40,49-57H,9-20H2,1-8H3/t22-,23+,24-,25+,26-,27+,28-,29+,30-,31-,32+,33+,34-,35+,36-,37+,38-,39-,40-,43+,44-,45-,46-,47+/m0/s1 |
InChI Key | BTTRQTJYXLOSMR-YTHLPYMCSA-N |
Popularity | 0 references in papers |
Molecular Formula | C47H76O18 |
Molecular Weight | 929.10 g/mol |
Exact Mass | 928.50316557 g/mol |
Topological Polar Surface Area (TPSA) | 273.00 Ų |
XlogP | 0.40 |
There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5R)-5-hydroxy-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-14-hydroxy-15-[(2S,5R)-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,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] acetate 2D Structure of [(2S,3R,4S,5R)-5-hydroxy-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-14-hydroxy-15-[(2S,5R)-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,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/0e5ae790-869a-11ee-b60d-ab6aeef5df95.jpg)
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 | 97.64% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.55% | 91.11% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.83% | 96.77% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.80% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.90% | 96.09% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.57% | 96.95% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.52% | 91.19% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.92% | 83.57% |
CHEMBL204 | P00734 | Thrombin | 90.76% | 96.01% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.10% | 89.00% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 89.80% | 95.38% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.22% | 94.62% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.17% | 97.14% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.86% | 91.24% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.59% | 95.71% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.15% | 95.58% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.10% | 86.33% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.69% | 95.71% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.63% | 82.69% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.60% | 100.00% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.48% | 100.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.12% | 85.14% |
CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.78% | 95.69% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.66% | 92.94% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.09% | 95.89% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.05% | 97.21% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.98% | 91.07% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.52% | 100.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.38% | 92.62% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.71% | 92.88% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.68% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 81.40% | 98.95% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.39% | 95.00% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.29% | 82.50% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.83% | 91.03% |
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 taschkendicus |
PubChem | 162852713 |
LOTUS | LTS0114730 |
wikiData | Q104945860 |