[6-[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate
| Internal ID | 39a4752b-7ccf-4c50-a945-3c8d334c9cb9 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate |
| SMILES (Canonical) | CC(C)CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O |
| SMILES (Isomeric) | CC(C)CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O |
| InChI | InChI=1S/C17H30O12/c1-7(2)3-10(20)26-5-9-11(21)13(23)14(24)16(27-9)29-17(6-19)15(25)12(22)8(4-18)28-17/h7-9,11-16,18-19,21-25H,3-6H2,1-2H3 |
| InChI Key | VEILWHLPRZUKMJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H30O12 |
| Molecular Weight | 426.40 g/mol |
| Exact Mass | 426.17372639 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | -2.40 |
| There are no found synonyms. |
![2D Structure of [6-[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a73bf7c0-8546-11ee-9288-2fbe6ecf5ae9.jpg "2D Structure of [6-[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate")
| 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 | 96.37% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.49% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.17% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.20% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.95% | 85.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.96% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.88% | 96.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.12% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.28% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.21% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.09% | 93.56% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.71% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.66% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.36% | 97.09% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.21% | 82.50% |
| CHEMBL2094128 | P24941 | Cyclin-dependent kinase 2/cyclin A | 81.37% | 97.25% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.28% | 95.83% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.14% | 96.90% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.79% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.58% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.13% | 94.33% |
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.
| Coffea arabica |
| PubChem | 74029761 |
| LOTUS | LTS0110328 |
| wikiData | Q105284612 |