5-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-2-(hydroxymethyl)oxane-3,4-diol
| Internal ID | 29809bf8-f0ee-426a-a1e8-db7afd80ef9e |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | 5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-2-(hydroxymethyl)oxane-3,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H40O15/c1-40-20-10-16(5-6-19(20)35)25-18(11-32)17-8-15(9-21(41-2)26(17)45-25)4-3-7-42-29-27(24(37)23(36)22(12-33)44-29)46-30-28(38)31(39,13-34)14-43-30/h3-6,8-10,18,22-25,27-30,32-39H,7,11-14H2,1-2H3 |
| InChI Key | CBEKDIBQFMJOKT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H40O15 |
| Molecular Weight | 652.60 g/mol |
| Exact Mass | 652.23672056 g/mol |
| Topological Polar Surface Area (TPSA) | 226.00 Ų |
| XlogP | -0.90 |
| There are no found synonyms. |
![2D Structure of 5-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-2-(hydroxymethyl)oxane-3,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/cd38fa80-85a1-11ee-910d-a9298d036c63.jpg "2D Structure of 5-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-2-(hydroxymethyl)oxane-3,4-diol")
| 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 | 99.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.15% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.07% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.20% | 96.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.16% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.64% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.16% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.95% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.92% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.43% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.23% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.16% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.15% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.05% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.67% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.15% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.81% | 97.14% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.80% | 95.83% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.10% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.08% | 92.62% |
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.
| Barleria buxifolia |
| PubChem | 163013875 |
| LOTUS | LTS0127821 |
| wikiData | Q104952277 |