4-Hydroxy-2-[2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydro-benzofuran-5-ylmethyl]-3-(4-hydroxy-phenyl)-5-oxo-2,5-dihydro-furan-2-carboxylic acid methyl ester
| Internal ID | 1e91b600-34bb-4624-b007-5020168483b5 |
| Taxonomy | Organoheterocyclic compounds > Coumarans |
| IUPAC Name | methyl 4-hydroxy-3-(4-hydroxyphenyl)-2-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methyl]-5-oxofuran-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H24O8/c1-23(2,29)18-11-15-10-13(4-9-17(15)31-18)12-24(22(28)30-3)19(20(26)21(27)32-24)14-5-7-16(25)8-6-14/h4-10,18,25-26,29H,11-12H2,1-3H3 |
| InChI Key | NVAIFFOQCAKMAH-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H24O8 |
| Molecular Weight | 440.40 g/mol |
| Exact Mass | 440.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 2.80 |
| 4-hydroxy-2-[2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydro-benzofuran-5-ylmethyl]-3-(4-hydroxy-phenyl)-5-oxo-2,5-dihydro-furan-2-carboxylic acid methyl ester |
![2D Structure of 4-Hydroxy-2-[2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydro-benzofuran-5-ylmethyl]-3-(4-hydroxy-phenyl)-5-oxo-2,5-dihydro-furan-2-carboxylic acid methyl ester](https://plantaedb.com/storage/docs/compounds/2023/11/cb0c06a0-8477-11ee-8b2e-67b9db2d2b65.jpg "2D Structure of 4-Hydroxy-2-[2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydro-benzofuran-5-ylmethyl]-3-(4-hydroxy-phenyl)-5-oxo-2,5-dihydro-furan-2-carboxylic acid methyl ester")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.45% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.26% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.56% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.48% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.98% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.28% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.97% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.69% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.17% | 99.17% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 90.92% | 90.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.94% | 95.89% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.70% | 95.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.57% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.06% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.75% | 95.89% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.63% | 92.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.53% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.93% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.06% | 91.19% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 83.71% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.68% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.78% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.46% | 98.75% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.10% | 97.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.02% | 95.71% |
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.
| There are no matching plants. |
| PubChem | 45782895 |
| LOTUS | LTS0192811 |
| wikiData | Q104180047 |