[2,3,5-Trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexanoate
| Internal ID | 0ce624a2-8667-4066-bf2b-ed36bcb5e714 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexanoate |
| SMILES (Canonical) | CCCCCC(=O)OC1C(C(OC(C1O)O)CO)O |
| SMILES (Isomeric) | CCCCCC(=O)OC1C(C(OC(C1O)O)CO)O |
| InChI | InChI=1S/C12H22O7/c1-2-3-4-5-8(14)19-11-9(15)7(6-13)18-12(17)10(11)16/h7,9-13,15-17H,2-6H2,1H3 |
| InChI Key | LKDPBYZMSQGFBS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H22O7 |
| Molecular Weight | 278.30 g/mol |
| Exact Mass | 278.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of [2,3,5-Trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexanoate](https://plantaedb.com/storage/docs/compounds/2023/11/235-trihydroxy-6-hydroxymethyloxan-4-yl-hexanoate.jpg "2D Structure of [2,3,5-Trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexanoate")
| 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 | 97.32% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.43% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 93.92% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.06% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.58% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.84% | 97.25% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.76% | 85.94% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.96% | 97.79% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.80% | 97.29% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.54% | 82.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.44% | 83.82% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.36% | 98.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.20% | 91.24% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.06% | 92.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.97% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.03% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.39% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.56% | 100.00% |
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.
| Datura wrightii |
| PubChem | 162964819 |
| LOTUS | LTS0193750 |
| wikiData | Q105153008 |