9-[5-[2-[3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
| Internal ID | 42d6dbde-880f-4b18-a902-274f7752f056 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | 9-[5-[2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol |
| SMILES (Canonical) | C1=CC(=CC=C1C2C(C3=C4C(C(OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7=C(C=CC(=C7)C=CC8=C9C(C(OC9=CC(=C8)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C2C(C3=C4C(C(OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7=C(C=CC(=C7)C=CC8=C9C(C(OC9=CC(=C8)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O |
| InChI | InChI=1S/C56H42O12/c57-33-10-4-28(5-11-33)49-51(42-23-40(64)26-47-53(42)54(43-22-39(63)24-45(66)52(43)49)56(68-47)30-8-14-35(59)15-9-30)41-17-27(2-16-44(41)65)1-3-31-18-38(62)25-46-48(31)50(32-19-36(60)21-37(61)20-32)55(67-46)29-6-12-34(58)13-7-29/h1-26,49-51,54-66H |
| InChI Key | XAXVWWYPKOGXSY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C56H42O12 |
| Molecular Weight | 906.90 g/mol |
| Exact Mass | 906.26762677 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | 9.80 |
| There are no found synonyms. |
![2D Structure of 9-[5-[2-[3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2b0876b0-85fe-11ee-a6ec-bf81424999a6.jpg "2D Structure of 9-[5-[2-[3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol")
| 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 | 99.38% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.13% | 91.49% |
| CHEMBL3194 | P02766 | Transthyretin | 95.55% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.91% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.52% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.46% | 95.56% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.99% | 97.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.82% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.40% | 94.45% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 84.06% | 98.35% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.00% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.86% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.01% | 96.09% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 80.78% | 96.42% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.34% | 91.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.19% | 96.00% |
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 chunganensis |
| Vitis coignetiae |
| Vitis vinifera |
| PubChem | 75214669 |
| LOTUS | LTS0198332 |
| wikiData | Q105324216 |