5,7-dihydroxy-3-[(2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-methoxy-2,3-dihydro-1-benzofuran-7-yl]chromen-4-one
| Internal ID | ad735130-c263-4f72-8af6-50572ba55c0d |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 3-O-methylated isoflavonoids > 3-O-methylisoflavones |
| IUPAC Name | 5,7-dihydroxy-3-[(2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-methoxy-2,3-dihydro-1-benzofuran-7-yl]chromen-4-one |
| SMILES (Canonical) | CC(C)(C1CC2=C(O1)C(=CC(=C2O)OC)C3=COC4=CC(=CC(=C4C3=O)O)O)O |
| SMILES (Isomeric) | CC(C)([C@H]1CC2=C(O1)C(=CC(=C2O)OC)C3=COC4=CC(=CC(=C4C3=O)O)O)O |
| InChI | InChI=1S/C21H20O8/c1-21(2,26)16-7-11-18(24)15(27-3)6-10(20(11)29-16)12-8-28-14-5-9(22)4-13(23)17(14)19(12)25/h4-6,8,16,22-24,26H,7H2,1-3H3/t16-/m1/s1 |
| InChI Key | XYXFJJWGCIXAQQ-MRXNPFEDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H20O8 |
| Molecular Weight | 400.40 g/mol |
| Exact Mass | 400.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of 5,7-dihydroxy-3-[(2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-methoxy-2,3-dihydro-1-benzofuran-7-yl]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/e791ff70-866e-11ee-99e3-59d3ba26d6fe.jpg "2D Structure of 5,7-dihydroxy-3-[(2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-methoxy-2,3-dihydro-1-benzofuran-7-yl]chromen-4-one")
| 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 | 99.44% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.45% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.39% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.19% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.10% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.79% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.50% | 98.75% |
| CHEMBL3194 | P02766 | Transthyretin | 87.10% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.68% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.42% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.97% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.84% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.70% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.05% | 85.14% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 83.32% | 98.21% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 83.06% | 98.11% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 81.58% | 91.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 81.51% | 96.12% |
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.
| Piscidia piscipula |
| PubChem | 163094935 |
| LOTUS | LTS0207023 |
| wikiData | Q105344726 |