Methyl 2-(3,4-dihydroxyphenyl)-4-[3-[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate
| Internal ID | b589bc1e-8fee-4cb0-a38c-a50e96362090 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | methyl 2-(3,4-dihydroxyphenyl)-4-[3-[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate |
| SMILES (Canonical) | COC(=O)C1C(OC2=C(C=CC(=C12)C=CC(=O)OC(CC3=CC(=C(C=C3)O)O)C(=O)OC)O)C4=CC(=C(C=C4)O)O |
| SMILES (Isomeric) | COC(=O)C1C(OC2=C(C=CC(=C12)C=CC(=O)OC(CC3=CC(=C(C=C3)O)O)C(=O)OC)O)C4=CC(=C(C=C4)O)O |
| InChI | InChI=1S/C29H26O12/c1-38-28(36)22(12-14-3-7-17(30)20(33)11-14)40-23(35)10-6-15-4-9-19(32)27-24(15)25(29(37)39-2)26(41-27)16-5-8-18(31)21(34)13-16/h3-11,13,22,25-26,30-34H,12H2,1-2H3 |
| InChI Key | YAXTXMBBIHBGPZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H26O12 |
| Molecular Weight | 566.50 g/mol |
| Exact Mass | 566.14242626 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of Methyl 2-(3,4-dihydroxyphenyl)-4-[3-[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/587549b0-85df-11ee-b15c-0d9505ab9462.jpg "2D Structure of Methyl 2-(3,4-dihydroxyphenyl)-4-[3-[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 |
670 nM |
IC50 |
via Super-PRED
|
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 |
990 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.64% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.13% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.98% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.77% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.56% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.31% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.90% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.34% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.17% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.90% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.78% | 89.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.27% | 95.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.91% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.22% | 95.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.52% | 95.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.62% | 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.
| Salvia miltiorrhiza |
| PubChem | 73817570 |
| LOTUS | LTS0070570 |
| wikiData | Q104888350 |