[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12R,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
| Internal ID | ca3cc7ed-f682-4422-88cf-367ded5125ea |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12R,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H68O16/c1-20-11-14-45(54-18-20)21(2)34-31(61-45)17-30-28-10-9-26-15-27(49)16-33(44(26,8)29(28)12-13-43(30,34)7)59-42-40(60-41-37(52)36(51)35(50)22(3)55-41)39(57-25(6)48)38(56-24(5)47)32(58-42)19-53-23(4)46/h9,20-22,27-42,49-52H,10-19H2,1-8H3/t20-,21+,22+,27-,28+,29-,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40-,41+,42+,43+,44+,45-/m1/s1 |
| InChI Key | KYEPMUXDDWZMLX-JCVSTYMVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C45H68O16 |
| Molecular Weight | 865.00 g/mol |
| Exact Mass | 864.45073608 g/mol |
| Topological Polar Surface Area (TPSA) | 215.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12R,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8569a360-86b7-11ee-b374-7941ae97e18e.jpg "2D Structure of [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12R,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.99% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.08% | 95.93% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 95.46% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.53% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.07% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.37% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.89% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.35% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.51% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.70% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.69% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.20% | 94.73% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.00% | 93.04% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.38% | 95.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.17% | 96.61% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.61% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.41% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.10% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.33% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.75% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.10% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.68% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.61% | 93.56% |
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.
| Ruscus aculeatus |
| PubChem | 163006040 |
| LOTUS | LTS0009816 |
| wikiData | Q105147686 |