2-[(2S,3S)-2-(3,5-dihydroxyphenyl)-4,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-3-methoxychromen-4-one
| Internal ID | 1a874d18-c780-49f1-8a03-8e825eeeda73 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | 2-[(2S,3S)-2-(3,5-dihydroxyphenyl)-4,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-3-methoxychromen-4-one |
| SMILES (Canonical) | COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C4C(=C3O)C(C(O4)C5=CC(=CC(=C5)O)O)C6=CC=C(C=C6)O)O |
| SMILES (Isomeric) | COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C4C(=C3O)[C@@H]([C@H](O4)C5=CC(=CC(=C5)O)O)C6=CC=C(C=C6)O)O |
| InChI | InChI=1S/C30H22O11/c1-39-30-26(38)23-19(35)9-17(34)10-21(23)40-28(30)18-11-20(36)29-24(25(18)37)22(12-2-4-14(31)5-3-12)27(41-29)13-6-15(32)8-16(33)7-13/h2-11,22,27,31-37H,1H3/t22-,27+/m0/s1 |
| InChI Key | NFGDOGRJZAHPDV-WXVAWEFUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H22O11 |
| Molecular Weight | 558.50 g/mol |
| Exact Mass | 558.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of 2-[(2S,3S)-2-(3,5-dihydroxyphenyl)-4,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-3-methoxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/e25f9ad0-8248-11ee-887f-e3a480141deb.jpg "2D Structure of 2-[(2S,3S)-2-(3,5-dihydroxyphenyl)-4,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-3-methoxychromen-4-one")
| 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 | 99.19% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.17% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.68% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.48% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.59% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.28% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 91.04% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.58% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.31% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.70% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.38% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.64% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.48% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.00% | 99.17% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.83% | 97.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.21% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.61% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.62% | 93.99% |
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.
| Alluaudia dumosa |
| PubChem | 14841181 |
| LOTUS | LTS0241282 |
| wikiData | Q105178449 |