3-methylbutanoyl (Z,2S)-2-hydroxy-4-methyl-3-oxo-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]hex-4-enoate
| Internal ID | 20690e8f-c7fb-4e31-a28b-8afcdfe8d4e5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives |
| IUPAC Name | 3-methylbutanoyl (Z,2S)-2-hydroxy-4-methyl-3-oxo-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]hex-4-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)C(C(C(C(CO)O)O)O)(C(=O)OC(=O)CC(C)C)O |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)[C@@]([C@H]([C@@H]([C@@H](CO)O)O)O)(C(=O)OC(=O)CC(C)C)O |
| InChI | InChI=1S/C16H26O9/c1-5-9(4)13(21)16(24,14(22)12(20)10(18)7-17)15(23)25-11(19)6-8(2)3/h5,8,10,12,14,17-18,20,22,24H,6-7H2,1-4H3/b9-5-/t10-,12-,14+,16-/m1/s1 |
| InChI Key | SKXHJQVMKVYEIW-CYMBVTJASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26O9 |
| Molecular Weight | 362.37 g/mol |
| Exact Mass | 362.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | -1.10 |
| There are no found synonyms. |
![2D Structure of 3-methylbutanoyl (Z,2S)-2-hydroxy-4-methyl-3-oxo-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]hex-4-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/aea66e40-8627-11ee-8c62-c783f8e1d3fa.jpg "2D Structure of 3-methylbutanoyl (Z,2S)-2-hydroxy-4-methyl-3-oxo-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]hex-4-enoate")
| 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 | 94.70% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.98% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.41% | 97.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.25% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.97% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.55% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.33% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.33% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.34% | 98.75% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.14% | 82.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.32% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.31% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.31% | 89.34% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.20% | 91.07% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.01% | 83.82% |
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 diffusa |
| PubChem | 163193630 |
| LOTUS | LTS0051796 |
| wikiData | Q105255095 |