(2R,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 71dd2df1-6e11-404c-8852-cdf13c0696f6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2R,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(CO9)O)O)O)C)C)C)OC1 |
| SMILES (Isomeric) | C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C44H72O16/c1-19-8-13-44(54-17-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)56-41-38(59-39-34(50)32(48)27(46)18-53-39)36(52)37(29(16-45)57-41)58-40-35(51)33(49)31(47)21(3)55-40/h19-41,45-52H,6-18H2,1-5H3/t19-,20-,21-,22+,23-,24+,25-,26-,27+,28-,29+,30-,31-,32-,33+,34+,35+,36-,37+,38+,39-,40+,41+,42-,43-,44+/m0/s1 |
| InChI Key | UQIZRRMYTVOQEK-VGMABFSISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H72O16 |
| Molecular Weight | 857.00 g/mol |
| Exact Mass | 856.48203620 g/mol |
| Topological Polar Surface Area (TPSA) | 236.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/b8ffeca0-85af-11ee-a995-cd459609c03e.jpg "2D Structure of (2R,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.23% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.66% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 96.16% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.53% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.51% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.08% | 96.61% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.43% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.93% | 100.00% |
| CHEMBL204 | P00734 | Thrombin | 90.82% | 96.01% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.54% | 89.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.95% | 97.25% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 89.95% | 97.86% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 89.68% | 97.31% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.55% | 95.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.20% | 95.58% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.61% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.54% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.50% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.40% | 92.86% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 87.06% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.01% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.50% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.21% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.01% | 92.50% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 84.31% | 95.92% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.28% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.67% | 95.89% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 83.44% | 98.99% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.05% | 97.29% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.01% | 95.36% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.80% | 96.21% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.92% | 91.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.78% | 86.92% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.60% | 95.83% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.35% | 92.62% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.04% | 80.33% |
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.
| Asparagus racemosus |
| PubChem | 162887871 |
| LOTUS | LTS0250720 |
| wikiData | Q105277277 |