(2R,3R,4R,5S,6R)-2-[[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
| Internal ID | 1de50330-4b96-4cee-a46e-f9c59ca49c7c |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | (2R,3R,4R,5S,6R)-2-[[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol |
| SMILES (Canonical) | COC1C(OC(C(C1O)O)OCC2C(OC3=C2C=C(C=C3OC)C=CCO)C4=CC(=C(C=C4)O)OC)CO |
| SMILES (Isomeric) | CO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)OC[C@H]2[C@@H](OC3=C2C=C(C=C3OC)/C=C/CO)C4=CC(=C(C=C4)O)OC)CO |
| InChI | InChI=1S/C27H34O11/c1-33-19-11-15(6-7-18(19)30)24-17(13-36-27-23(32)22(31)26(35-3)21(12-29)37-27)16-9-14(5-4-8-28)10-20(34-2)25(16)38-24/h4-7,9-11,17,21-24,26-32H,8,12-13H2,1-3H3/b5-4+/t17-,21-,22-,23-,24+,26-,27-/m1/s1 |
| InChI Key | FKPVXTWFNVRKLA-LNMWNECASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H34O11 |
| Molecular Weight | 534.60 g/mol |
| Exact Mass | 534.21011190 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4R,5S,6R)-2-[[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/95724720-86de-11ee-8ba1-a1fcd6cb938e.jpg "2D Structure of (2R,3R,4R,5S,6R)-2-[[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)-5-methoxyoxane-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 | 99.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.84% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.31% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.84% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.55% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.08% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.72% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.91% | 86.92% |
| CHEMBL3194 | P02766 | Transthyretin | 88.46% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.44% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.01% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.84% | 86.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.30% | 95.83% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.60% | 89.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.53% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.21% | 90.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.76% | 91.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.09% | 91.49% |
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.
| Pedicularis torta |
| PubChem | 101701629 |
| LOTUS | LTS0072759 |
| wikiData | Q104996733 |