[(2R,3S,4S,5R,6R)-6-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[(2S,3R,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
| Internal ID | 9808553a-fc3b-43e3-8eeb-136ae65191d7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6R)-6-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[(2S,3R,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OC2CC3C4(CC(C(C4(CCC35CC56C2C(C(CC6)OC7C(C(C(CO7)O)O)OC(=O)C)(C)C)C)C8(CCC(O8)C(C)(C)O)C)O)C)O)O)O |
| SMILES (Isomeric) | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]3[C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@]35C[C@]56[C@@H]2C([C@H](CC6)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)OC(=O)C)(C)C)C)[C@@]8(CC[C@H](O8)C(C)(C)O)C)O)C)O)O)O |
| InChI | InChI=1S/C45H72O16/c1-21(46)55-19-26-31(51)32(52)33(53)37(59-26)58-25-16-27-42(8)17-23(48)35(43(9)12-10-29(61-43)40(5,6)54)41(42,7)14-15-44(27)20-45(44)13-11-28(39(3,4)36(25)45)60-38-34(57-22(2)47)30(50)24(49)18-56-38/h23-38,48-54H,10-20H2,1-9H3/t23-,24+,25-,26+,27-,28-,29-,30-,31+,32-,33+,34+,35-,36-,37+,38-,41+,42-,43-,44-,45+/m0/s1 |
| InChI Key | RVOAFEYDJKKKJC-GPBIYLKMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C45H72O16 |
| Molecular Weight | 869.00 g/mol |
| Exact Mass | 868.48203620 g/mol |
| Topological Polar Surface Area (TPSA) | 240.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6R)-6-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[(2S,3R,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c7bf4ac0-8585-11ee-9a5a-6552f1f65750.jpg "2D Structure of [(2R,3S,4S,5R,6R)-6-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[(2S,3R,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.57% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.94% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 96.48% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.91% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.67% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.13% | 96.77% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.48% | 97.21% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.00% | 95.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.40% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.96% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.40% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.84% | 86.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 87.67% | 82.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.60% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.55% | 91.19% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.38% | 83.57% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.30% | 92.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.18% | 85.14% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.94% | 85.31% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.94% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.67% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.46% | 95.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.74% | 96.43% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.16% | 95.64% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.08% | 92.62% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.11% | 95.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.83% | 95.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.76% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.70% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.42% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.32% | 89.34% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.13% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.42% | 91.07% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.37% | 94.62% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.19% | 92.86% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.07% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.02% | 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 globiceps |
| PubChem | 162902877 |
| LOTUS | LTS0201422 |
| wikiData | Q105246136 |