5-[(2S,3S)-4-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
| Internal ID | bb2f68ab-3cde-4aeb-830b-50639c0b94c0 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | 5-[(2S,3S)-4-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol |
| SMILES (Canonical) | C1=CC(=CC=C1C2C(C3=C(C=C(C=C3O2)O)C(C(C4=CC=C(C=C4)O)O)O)C5=CC(=CC(=C5)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1[C@@H]2[C@H](C3=C(C=C(C=C3O2)O)[C@H]([C@@H](C4=CC=C(C=C4)O)O)O)C5=CC(=CC(=C5)O)O)O |
| InChI | InChI=1S/C28H24O8/c29-17-5-1-14(2-6-17)26(34)27(35)22-12-21(33)13-23-25(22)24(16-9-19(31)11-20(32)10-16)28(36-23)15-3-7-18(30)8-4-15/h1-13,24,26-35H/t24-,26+,27+,28+/m0/s1 |
| InChI Key | SQXOCQGZZNNSSQ-DQFDVREHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H24O8 |
| Molecular Weight | 488.50 g/mol |
| Exact Mass | 488.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of 5-[(2S,3S)-4-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/3db86030-86ac-11ee-bcdb-b1709b83dfe4.jpg "2D Structure of 5-[(2S,3S)-4-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.62% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.50% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.32% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.00% | 96.09% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.11% | 97.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.41% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.94% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.82% | 95.56% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 84.66% | 89.44% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.65% | 89.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.25% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.22% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.13% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.04% | 99.15% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.42% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.37% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.39% | 98.75% |
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.
| Vitis betulifolia |
| PubChem | 162844412 |
| LOTUS | LTS0131153 |
| wikiData | Q105258748 |