[6-Hydroxy-2-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-3-yl] 2-methylpropanoate
| Internal ID | 1e800dc2-0b20-460a-9b03-34b6575d02db |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [6-hydroxy-2-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-3-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC(C)C(=O)OC1C(OC(C(C1OC(=O)C(C)C)OC(=O)C(C)C)O)CO |
| SMILES (Isomeric) | CC(C)C(=O)OC1C(OC(C(C1OC(=O)C(C)C)OC(=O)C(C)C)O)CO |
| InChI | InChI=1S/C18H30O9/c1-8(2)15(20)25-12-11(7-19)24-18(23)14(27-17(22)10(5)6)13(12)26-16(21)9(3)4/h8-14,18-19,23H,7H2,1-6H3 |
| InChI Key | NVEWKQZGZJWFKH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H30O9 |
| Molecular Weight | 390.40 g/mol |
| Exact Mass | 390.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of [6-Hydroxy-2-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-3-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/6-hydroxy-2-hydroxymethyl-45-bis2-methylpropanoyloxyoxan-3-yl-2-methylpropanoate.jpg "2D Structure of [6-Hydroxy-2-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-3-yl] 2-methylpropanoate")
| 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 | 96.42% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.11% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.42% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.98% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.12% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.03% | 97.25% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.80% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.46% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.29% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.28% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.24% | 95.93% |
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.
| Solanum pennellii |
| PubChem | 14153948 |
| LOTUS | LTS0193152 |
| wikiData | Q105186204 |