16-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
| Internal ID | 4ac3480c-b8c2-4a47-bbda-57be23cee8c5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 16-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C)OC1 |
| SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C39H62O15/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/h16-26,28-36,40-42,44-48H,5-15H2,1-4H3 |
| InChI Key | JGRMTYSKXOUKDG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H62O15 |
| Molecular Weight | 770.90 g/mol |
| Exact Mass | 770.40887127 g/mol |
| Topological Polar Surface Area (TPSA) | 234.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of 16-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/7170fa50-809d-11ee-b6c0-f160a8f44113.jpg "2D Structure of 16-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.15% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.35% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.85% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.18% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.75% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.65% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.28% | 92.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.55% | 95.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.24% | 95.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.19% | 93.04% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.18% | 96.61% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.43% | 86.92% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.70% | 92.94% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.48% | 95.83% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.86% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.83% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.76% | 100.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.73% | 97.53% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.73% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.63% | 94.75% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.40% | 94.45% |
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 | 14803797 |
| LOTUS | LTS0069382 |
| wikiData | Q105127657 |