(1E,2S,3S)-2-(3,5-dihydroxyphenyl)-1-[[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]methylidene]-3-(4-hydroxyphenyl)-2,3-dihydroindene-4,6-diol
| Internal ID | 19fbe308-faad-4da2-84dc-36b2eca93ca1 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | (1E,2S,3S)-2-(3,5-dihydroxyphenyl)-1-[[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]methylidene]-3-(4-hydroxyphenyl)-2,3-dihydroindene-4,6-diol |
| SMILES (Canonical) | C1=CC(=CC=C1C2C(C(=CC3=CC4=C(C=C3)OC(C4C5=CC(=CC(=C5)O)O)C6=CC=C(C=C6)O)C7=C2C(=CC(=C7)O)O)C8=CC(=CC(=C8)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1[C@@H]2[C@H](/C(=C\C3=CC4=C(C=C3)O[C@H]([C@@H]4C5=CC(=CC(=C5)O)O)C6=CC=C(C=C6)O)/C7=C2C(=CC(=C7)O)O)C8=CC(=CC(=C8)O)O)O |
| InChI | InChI=1S/C42H32O9/c43-26-6-2-22(3-7-26)40-38(24-13-28(45)17-29(46)14-24)33(34-19-32(49)20-36(50)41(34)40)11-21-1-10-37-35(12-21)39(25-15-30(47)18-31(48)16-25)42(51-37)23-4-8-27(44)9-5-23/h1-20,38-40,42-50H/b33-11-/t38-,39+,40+,42-/m0/s1 |
| InChI Key | UIJJQCYTVSGVJK-GKSVGDSTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H32O9 |
| Molecular Weight | 680.70 g/mol |
| Exact Mass | 680.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | 7.20 |
| There are no found synonyms. |
![2D Structure of (1E,2S,3S)-2-(3,5-dihydroxyphenyl)-1-[[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]methylidene]-3-(4-hydroxyphenyl)-2,3-dihydroindene-4,6-diol](https://plantaedb.com/storage/docs/compounds/2023/11/42d34550-856c-11ee-ab69-d56d141a156e.jpg "2D Structure of (1E,2S,3S)-2-(3,5-dihydroxyphenyl)-1-[[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]methylidene]-3-(4-hydroxyphenyl)-2,3-dihydroindene-4,6-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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.97% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.60% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.09% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 92.46% | 90.71% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 91.81% | 92.51% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.91% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.06% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.58% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.92% | 97.09% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 83.38% | 96.12% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.36% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.89% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.38% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.36% | 90.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.95% | 91.71% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.93% | 97.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.17% | 94.80% |
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.
| Parthenocissus laetevirens |
| Parthenocissus quinquefolia |
| PubChem | 25016921 |
| LOTUS | LTS0083384 |
| wikiData | Q105273396 |