(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,15S,16R,18R)-10,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 2c112afc-7269-4263-8e26-d92c428f64e8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,15S,16R,18R)-10,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H64O15/c1-16-7-8-39(49-15-16)17(2)28-24(54-39)10-21-19-6-5-18-9-23(22(42)12-37(18,3)20(19)11-27(43)38(21,28)4)50-36-34(32(47)30(45)26(14-41)52-36)53-35-33(48)31(46)29(44)25(13-40)51-35/h16-36,40-48H,5-15H2,1-4H3/t16-,17+,18-,19+,20+,21+,22+,23-,24+,25-,26-,27-,28+,29-,30+,31+,32+,33-,34-,35+,36-,37+,38-,39-/m1/s1 |
| InChI Key | ZQBVOZVNQXZYOU-OCGSJHLWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H64O15 |
| Molecular Weight | 772.90 g/mol |
| Exact Mass | 772.42452133 g/mol |
| Topological Polar Surface Area (TPSA) | 237.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,15S,16R,18R)-10,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/ba17c4e0-85ac-11ee-8e01-c387556bb561.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,15S,16R,18R)-10,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-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 | 98.17% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.19% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.71% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.32% | 96.61% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.69% | 96.21% |
| CHEMBL233 | P35372 | Mu opioid receptor | 93.50% | 97.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.28% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.99% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.01% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.97% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.19% | 98.10% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 90.14% | 95.38% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 90.04% | 97.86% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.17% | 89.05% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.72% | 96.38% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.62% | 92.86% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 86.52% | 97.31% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.37% | 92.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.69% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.64% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.71% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.36% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.71% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.87% | 96.77% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.40% | 100.00% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 81.82% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.27% | 94.45% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.08% | 98.05% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.21% | 97.53% |
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.
| Yucca gloriosa |
| PubChem | 163023190 |
| LOTUS | LTS0085845 |
| wikiData | Q105381380 |