5,7-dihydroxy-3-[(2S)-2-(2-hydroxypropan-2-yl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]chromen-4-one
| Internal ID | d0904756-1fa8-40c1-8650-4d3d4da3aefd |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 3-O-methylated isoflavonoids > 3-O-methylisoflavones |
| IUPAC Name | 5,7-dihydroxy-3-[(2S)-2-(2-hydroxypropan-2-yl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]chromen-4-one |
| SMILES (Canonical) | CC(C)(C1CC2=C(O1)C(=CC(=C2)C3=COC4=CC(=CC(=C4C3=O)O)O)OC)O |
| SMILES (Isomeric) | CC(C)([C@@H]1CC2=C(O1)C(=CC(=C2)C3=COC4=CC(=CC(=C4C3=O)O)O)OC)O |
| InChI | InChI=1S/C21H20O7/c1-21(2,25)17-6-11-4-10(5-16(26-3)20(11)28-17)13-9-27-15-8-12(22)7-14(23)18(15)19(13)24/h4-5,7-9,17,22-23,25H,6H2,1-3H3/t17-/m0/s1 |
| InChI Key | JFOWWAZXLBKLIO-KRWDZBQOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O7 |
| Molecular Weight | 384.40 g/mol |
| Exact Mass | 384.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of 5,7-dihydroxy-3-[(2S)-2-(2-hydroxypropan-2-yl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/57-dihydroxy-3-2s-2-2-hydroxypropan-2-yl-7-methoxy-23-dihydro-1-benzofuran-5-ylchromen-4-one.jpg "2D Structure of 5,7-dihydroxy-3-[(2S)-2-(2-hydroxypropan-2-yl)-7-methoxy-2,3-dihydro-1-benzofuran-5-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 | 98.30% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.57% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.62% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.51% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.43% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.30% | 86.33% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 91.04% | 96.12% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 87.75% | 95.78% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.96% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 86.16% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.15% | 97.14% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 85.44% | 98.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.06% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.09% | 95.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.74% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.57% | 92.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.20% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.44% | 93.99% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 82.14% | 82.67% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.34% | 95.62% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 80.92% | 95.12% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.71% | 93.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.42% | 99.23% |
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 | 162863390 |
| LOTUS | LTS0129555 |
| wikiData | Q105126796 |