9-[5-[2-[3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-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 | 589f21bd-8d63-4052-8b9c-71277843106b |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | 9-[5-[2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-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(=CC(=C8)O)OC(=C9C1=CC(=CC(=C1)O)O)C1=CC=C(C=C1)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(=CC(=C8)O)OC(=C9C1=CC(=CC(=C1)O)O)C1=CC=C(C=C1)O)O)O |
| InChI | InChI=1S/C56H40O12/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/h1-26,49,51,54,56-66H |
| InChI Key | OTYIKSOKCAQFIS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C56H40O12 |
| Molecular Weight | 904.90 g/mol |
| Exact Mass | 904.25197671 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | 10.50 |
| There are no found synonyms. |
![2D Structure of 9-[5-[2-[3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-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/2023/11/75c0fa10-826a-11ee-aadc-7382ffb8e27d.jpg "2D Structure of 9-[5-[2-[3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-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 | 99.41% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.53% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 97.12% | 90.71% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 96.63% | 98.35% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.08% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.33% | 91.49% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 93.18% | 95.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.51% | 94.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.93% | 91.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.27% | 98.95% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 89.25% | 96.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.84% | 95.56% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 88.35% | 97.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.14% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.07% | 85.14% |
| CHEMBL1900 | P15121 | Aldose reductase | 86.11% | 92.38% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 85.23% | 98.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.09% | 95.17% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 84.76% | 91.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.65% | 99.17% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.91% | 83.10% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.51% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.32% | 86.33% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 82.29% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.37% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.09% | 94.62% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.19% | 100.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.03% | 97.31% |
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 amurensis |
| Vitis vinifera |
| PubChem | 74975426 |
| LOTUS | LTS0151062 |
| wikiData | Q105199924 |