[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl] 2-methylbutanoate
| Internal ID | ff7377c6-d9a3-4114-876c-aaf10564b05c |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C(C(C(C(O1)CO)O)O)OC(=O)CC(C)C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1C(C(C(C(O1)CO)O)O)OC(=O)CC(C)C |
| InChI | InChI=1S/C16H28O8/c1-5-9(4)15(21)24-16-14(23-11(18)6-8(2)3)13(20)12(19)10(7-17)22-16/h8-10,12-14,16-17,19-20H,5-7H2,1-4H3 |
| InChI Key | QFSROZDKMJOOSY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H28O8 |
| Molecular Weight | 348.39 g/mol |
| Exact Mass | 348.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of [4,5-Dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/45-dihydroxy-6-hydroxymethyl-3-3-methylbutanoyloxyoxan-2-yl-2-methylbutanoate.jpg "2D Structure of [4,5-Dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl] 2-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 | 98.10% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.40% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.26% | 95.93% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.64% | 86.92% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.56% | 82.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.39% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.46% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.09% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.69% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.55% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.07% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.47% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.34% | 96.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.55% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.92% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.62% | 97.21% |
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.
| Centaurea napifolia |
| PubChem | 163077462 |
| LOTUS | LTS0212935 |
| wikiData | Q105219746 |