(1S,4R,5S,8R,9R,10S,13S,14S,15S)-14,15-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
| Internal ID | 82e3b601-60a2-46d8-848a-de94806bab58 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (1S,4R,5S,8R,9R,10S,13S,14S,15S)-14,15-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| SMILES (Canonical) | CC1(CCC(C2(C1CCC34C2CCC(C3)C(C4O)(CO)O)C)OC5C(C(C(C(O5)CO)O)O)O)C(=O)O |
| SMILES (Isomeric) | C[C@@]1(CC[C@H]([C@]2([C@H]1CC[C@@]34[C@@H]2CC[C@@H](C3)[C@@]([C@H]4O)(CO)O)C)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)C(=O)O |
| InChI | InChI=1S/C26H42O11/c1-23(22(33)34)7-6-16(37-20-19(31)18(30)17(29)13(10-27)36-20)24(2)14(23)5-8-25-9-12(3-4-15(24)25)26(35,11-28)21(25)32/h12-21,27-32,35H,3-11H2,1-2H3,(H,33,34)/t12-,13-,14-,15+,16+,17-,18+,19-,20+,21-,23-,24-,25-,26+/m0/s1 |
| InChI Key | LEKTUMKPHTXIPV-XSWGFXHRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H42O11 |
| Molecular Weight | 530.60 g/mol |
| Exact Mass | 530.27271215 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of (1S,4R,5S,8R,9R,10S,13S,14S,15S)-14,15-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c7c67b20-8748-11ee-87f5-6da8cb0c925b.jpg "2D Structure of (1S,4R,5S,8R,9R,10S,13S,14S,15S)-14,15-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid")
| 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 | 97.37% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.03% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.00% | 94.45% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.33% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.19% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.41% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.16% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.09% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.60% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.60% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.10% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.20% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.91% | 94.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.80% | 92.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.74% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.21% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.54% | 93.00% |
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 | 163073022 |
| LOTUS | LTS0221284 |
| wikiData | Q105150614 |