[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
| Internal ID | 57511e2c-bccf-4ca4-b070-b1a7b6c4d4d3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| SMILES (Canonical) | CC12CCCC(C1C(C(C34C2CCC(C3)C(C4)(CO)O)O)O)(C)C(=O)OC5C(C(C(C(O5)CO)O)O)O |
| SMILES (Isomeric) | CC12CCCC(C1C(C(C34C2CCC(C3)C(C4)(CO)O)O)O)(C)C(=O)OC5C(C(C(C(O5)CO)O)O)O |
| InChI | InChI=1S/C26H42O11/c1-23-6-3-7-24(2,22(34)37-21-17(31)16(30)15(29)13(9-27)36-21)19(23)18(32)20(33)25-8-12(4-5-14(23)25)26(35,10-25)11-28/h12-21,27-33,35H,3-11H2,1-2H3 |
| InChI Key | DCKNJQNATNEITF-UHFFFAOYSA-N |
| Popularity | 0 references 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 | -0.70 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/14c2b400-8751-11ee-b8f0-d1c50038dce7.jpg "2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate")
| 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 | 98.89% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.74% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.82% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.53% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.12% | 96.77% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.84% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.81% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.77% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.23% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.99% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.71% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.88% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.62% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.36% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.97% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.52% | 94.33% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.45% | 98.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.05% | 95.56% |
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.
| Ipomoea nil |
| PubChem | 56681691 |
| LOTUS | LTS0095254 |
| wikiData | Q104975507 |