(E)-3-[2-(2-hydroxypropan-2-yl)-4-methoxy-6-(3-methylbut-2-enoxy)-2,3-dihydro-1-benzofuran-7-yl]prop-2-enoic acid
| Internal ID | 058bddf9-678d-40c7-acc6-06d4e77e2b48 |
| Taxonomy | Organoheterocyclic compounds > Coumarans |
| IUPAC Name | (E)-3-[2-(2-hydroxypropan-2-yl)-4-methoxy-6-(3-methylbut-2-enoxy)-2,3-dihydro-1-benzofuran-7-yl]prop-2-enoic acid |
| SMILES (Canonical) | CC(=CCOC1=C(C2=C(CC(O2)C(C)(C)O)C(=C1)OC)C=CC(=O)O)C |
| SMILES (Isomeric) | CC(=CCOC1=C(C2=C(CC(O2)C(C)(C)O)C(=C1)OC)/C=C/C(=O)O)C |
| InChI | InChI=1S/C20H26O6/c1-12(2)8-9-25-16-11-15(24-5)14-10-17(20(3,4)23)26-19(14)13(16)6-7-18(21)22/h6-8,11,17,23H,9-10H2,1-5H3,(H,21,22)/b7-6+ |
| InChI Key | IXDPQGMWVFSXMM-VOTSOKGWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of (E)-3-[2-(2-hydroxypropan-2-yl)-4-methoxy-6-(3-methylbut-2-enoxy)-2,3-dihydro-1-benzofuran-7-yl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5e0b1a30-858e-11ee-881c-53d2d20393f0.jpg "2D Structure of (E)-3-[2-(2-hydroxypropan-2-yl)-4-methoxy-6-(3-methylbut-2-enoxy)-2,3-dihydro-1-benzofuran-7-yl]prop-2-enoic 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 | 95.83% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.34% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.92% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.33% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.89% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.49% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.32% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.74% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.43% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.32% | 89.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.08% | 89.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.60% | 96.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.32% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.91% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.53% | 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.
To see more specific details click the taxa you are interested in.
| Libanotis sibirica |
| PubChem | 13831058 |
| LOTUS | LTS0071789 |
| wikiData | Q105122074 |