Methyl 4-[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methyl-4-oxobutanoate
| Internal ID | babd9e0c-3cb5-4353-b7b6-730292116c0f |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | methyl 4-[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methyl-4-oxobutanoate |
| SMILES (Canonical) | CC(CC(=O)OC)C(=O)C1=C(C(=CC=C1)OC2C(C(C(C(O2)CO)O)O)O)O |
| SMILES (Isomeric) | CC(CC(=O)OC)C(=O)C1=C(C(=CC=C1)OC2C(C(C(C(O2)CO)O)O)O)O |
| InChI | InChI=1S/C18H24O10/c1-8(6-12(20)26-2)13(21)9-4-3-5-10(14(9)22)27-18-17(25)16(24)15(23)11(7-19)28-18/h3-5,8,11,15-19,22-25H,6-7H2,1-2H3 |
| InChI Key | ZVFWDSLLUZMSDS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H24O10 |
| Molecular Weight | 400.40 g/mol |
| Exact Mass | 400.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of Methyl 4-[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methyl-4-oxobutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/afdefc10-80e4-11ee-bf9b-45cc28f8517e.jpg "2D Structure of Methyl 4-[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methyl-4-oxobutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.40% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.08% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.14% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.07% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.94% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.31% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.78% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.53% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.32% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.15% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.01% | 86.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.64% | 82.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.49% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.08% | 94.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.59% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.25% | 95.89% |
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.
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| PubChem | 78407186 |
| LOTUS | LTS0204804 |
| wikiData | Q105206379 |