7-(4-But-1-enyl-2,5-dioxo-2,5-dihydro-furan-3-ylmethyl)-4,5-dicarboxy-non-5-enoic acid
| Internal ID | a023a61c-186e-4a72-9272-02451c8d842d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | 6-[(4-but-1-enyl-2,5-dioxofuran-3-yl)methyl]oct-4-ene-1,3,4-tricarboxylic acid |
| SMILES (Canonical) | CCC=CC1=C(C(=O)OC1=O)CC(CC)C=C(C(CCC(=O)O)C(=O)O)C(=O)O |
| SMILES (Isomeric) | CCC=CC1=C(C(=O)OC1=O)CC(CC)C=C(C(CCC(=O)O)C(=O)O)C(=O)O |
| InChI | InChI=1S/C20H24O9/c1-3-5-6-13-15(20(28)29-19(13)27)10-11(4-2)9-14(18(25)26)12(17(23)24)7-8-16(21)22/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H,21,22)(H,23,24)(H,25,26) |
| InChI Key | IRKXZIBEKDUKQO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H24O9 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.47% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.19% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.09% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.05% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.73% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.31% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.46% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.35% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.13% | 86.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.74% | 90.20% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.29% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.44% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.26% | 95.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.43% | 94.73% |
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.
| Picea rubens |
| PubChem | 129834651 |
| LOTUS | LTS0035927 |
| wikiData | Q105118926 |