(2R,3R,4S,5R,6R)-2-[[(1S,4R,5S,9S,10R,13S,14S,15S)-14,15-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 0cff6e6a-a9c1-4b7a-a2a3-7330778b29c4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (2R,3R,4S,5R,6R)-2-[[(1S,4R,5S,9S,10R,13S,14S,15S)-14,15-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1(CCCC2(C1CCC34C2CCC(C3)C(C4O)(CO)O)C)COC5C(C(C(C(O5)CO)O)O)O |
| SMILES (Isomeric) | C[C@@]1(CCC[C@]2([C@H]1CC[C@@]34[C@@H]2CC[C@@H](C3)[C@@]([C@H]4O)(CO)O)C)CO[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O |
| InChI | InChI=1S/C26H44O9/c1-23(13-34-21-20(31)19(30)18(29)15(11-27)35-21)7-3-8-24(2)16(23)6-9-25-10-14(4-5-17(24)25)26(33,12-28)22(25)32/h14-22,27-33H,3-13H2,1-2H3/t14-,15+,16-,17+,18-,19-,20+,21+,22-,23+,24-,25-,26+/m0/s1 |
| InChI Key | IKBFZZPRIOQBPZ-QNCZMWAHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H44O9 |
| Molecular Weight | 500.60 g/mol |
| Exact Mass | 500.29853298 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5R,6R)-2-[[(1S,4R,5S,9S,10R,13S,14S,15S)-14,15-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/4e14ed70-83b1-11ee-9aa8-076fc87979a3.jpg "2D Structure of (2R,3R,4S,5R,6R)-2-[[(1S,4R,5S,9S,10R,13S,14S,15S)-14,15-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.84% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.76% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.59% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.63% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.49% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.76% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.23% | 95.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.13% | 96.21% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.44% | 95.38% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.85% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.93% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.41% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.78% | 94.45% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.94% | 95.83% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.82% | 92.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.16% | 92.50% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 81.21% | 99.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.14% | 86.33% |
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.
| Diplospora dubia |
| PubChem | 162927765 |
| LOTUS | LTS0085603 |
| wikiData | Q105114258 |