Methyl 2-[[4-hydroxy-5-(2-hydroxypropan-2-yl)-2-oxooxolan-3-ylidene]-methoxymethyl]benzoate
| Internal ID | ab8fa66c-6735-497c-bc37-69434efa23e6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | methyl 2-[[4-hydroxy-5-(2-hydroxypropan-2-yl)-2-oxooxolan-3-ylidene]-methoxymethyl]benzoate |
| SMILES (Canonical) | CC(C)(C1C(C(=C(C2=CC=CC=C2C(=O)OC)OC)C(=O)O1)O)O |
| SMILES (Isomeric) | CC(C)(C1C(C(=C(C2=CC=CC=C2C(=O)OC)OC)C(=O)O1)O)O |
| InChI | InChI=1S/C17H20O7/c1-17(2,21)14-12(18)11(16(20)24-14)13(22-3)9-7-5-6-8-10(9)15(19)23-4/h5-8,12,14,18,21H,1-4H3 |
| InChI Key | NSSLCNKUPNAQRW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H20O7 |
| Molecular Weight | 336.30 g/mol |
| Exact Mass | 336.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of Methyl 2-[[4-hydroxy-5-(2-hydroxypropan-2-yl)-2-oxooxolan-3-ylidene]-methoxymethyl]benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-4-hydroxy-5-2-hydroxypropan-2-yl-2-oxooxolan-3-ylidene-methoxymethylbenzoate.jpg "2D Structure of Methyl 2-[[4-hydroxy-5-(2-hydroxypropan-2-yl)-2-oxooxolan-3-ylidene]-methoxymethyl]benzoate")
| 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 | 92.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.36% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.95% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.11% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.00% | 86.33% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.26% | 87.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.59% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.17% | 81.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.99% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.47% | 96.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.04% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 81.87% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.63% | 97.14% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.87% | 90.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.87% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.70% | 94.00% |
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.
| Avicennia marina |
| PubChem | 73316552 |
| LOTUS | LTS0092829 |
| wikiData | Q105185231 |