(2S,3R,4S,5S,6R)-2-[5-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-enyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 0937a7c4-e426-409c-a30b-ed97d10b7c34 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[5-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-enyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H38O14/c1-13(2)3-6-17-20(42-30-28(39)26(37)24(35)22(11-32)44-30)8-15(18-7-14-4-5-16(34)10-19(14)41-18)9-21(17)43-31-29(40)27(38)25(36)23(12-33)45-31/h3-5,7-10,22-40H,6,11-12H2,1-2H3/t22-,23-,24-,25-,26+,27+,28-,29-,30-,31-/m1/s1 |
| InChI Key | OKINFCZAQJXGTQ-GNZBLXBPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H38O14 |
| Molecular Weight | 634.60 g/mol |
| Exact Mass | 634.22615588 g/mol |
| Topological Polar Surface Area (TPSA) | 232.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[5-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-enyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/b3db8960-869f-11ee-81d0-f3943f913338.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[5-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-enyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-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 | 98.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.95% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.49% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.56% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.38% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.68% | 96.95% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.23% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.10% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.06% | 86.33% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.50% | 95.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.80% | 97.09% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 82.34% | 92.50% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.30% | 93.10% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.82% | 95.64% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.75% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.46% | 96.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.23% | 93.04% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.03% | 85.00% |
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.
| Morus alba |
| PubChem | 163033197 |
| LOTUS | LTS0231548 |
| wikiData | Q105193576 |