3-[2,3-Dihydro-2-(2-hydroxy-1-methylethyl)-7-(3-methyl-2-butenyl)benzofuran-5-yl]propenoic acid
| Internal ID | 728e25f1-c82d-4add-8463-f51d41765177 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acids |
| IUPAC Name | (E)-3-[2-(1-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid |
| SMILES (Canonical) | CC(CO)C1CC2=C(O1)C(=CC(=C2)C=CC(=O)O)CC=C(C)C |
| SMILES (Isomeric) | CC(CO)C1CC2=C(O1)C(=CC(=C2)/C=C/C(=O)O)CC=C(C)C |
| InChI | InChI=1S/C19H24O4/c1-12(2)4-6-15-8-14(5-7-18(21)22)9-16-10-17(13(3)11-20)23-19(15)16/h4-5,7-9,13,17,20H,6,10-11H2,1-3H3,(H,21,22)/b7-5+ |
| InChI Key | IJQHPPUNNDWTDR-FNORWQNLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24O4 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.00 |
| (E)-3-[2-(1-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid |
| 3-[2,3-Dihydro-2-(2-hydroxy-1-methylethyl)-7-(3-methyl-2-butenyl)benzofuran-5-yl]propenoic acid |
| SCHEMBL5790015 |
![2D Structure of 3-[2,3-Dihydro-2-(2-hydroxy-1-methylethyl)-7-(3-methyl-2-butenyl)benzofuran-5-yl]propenoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3-23-dihydro-2-2-hydroxy-1-methylethyl-7-3-methyl-2-butenylbenzofuran-5-ylpropenoic-acid.jpg "2D Structure of 3-[2,3-Dihydro-2-(2-hydroxy-1-methylethyl)-7-(3-methyl-2-butenyl)benzofuran-5-yl]propenoic acid")
| 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 | 95.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.66% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.57% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.13% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.31% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.69% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.63% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.79% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.40% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.54% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.53% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.29% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.93% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.81% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.54% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.72% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.59% | 91.19% |
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.
| Artemisia capillaris |
| PubChem | 21626500 |
| LOTUS | LTS0264628 |
| wikiData | Q104397803 |