(2S,3S,4R,5R,6S)-2-[[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 8532cef7-9eda-432f-af96-981d5ef6e245 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | (2S,3S,4R,5R,6S)-2-[[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=CC(=CC2=C1OC(C2COC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC)CCCO |
| SMILES (Isomeric) | COC1=CC(=CC2=C1O[C@H]([C@@H]2CO[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC)CCCO |
| InChI | InChI=1S/C26H34O11/c1-33-18-10-14(5-6-17(18)29)24-16(12-35-26-23(32)22(31)21(30)20(11-28)36-26)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3/t16-,20+,21+,22-,23+,24+,26+/m1/s1 |
| InChI Key | VTKHRLZMWODHJA-FPSLCDKASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H34O11 |
| Molecular Weight | 522.50 g/mol |
| Exact Mass | 522.21011190 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4R,5R,6S)-2-[[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/bff76680-864b-11ee-a163-216790f97c36.jpg "2D Structure of (2S,3S,4R,5R,6S)-2-[[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.17% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.29% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.93% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.91% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.87% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.64% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.98% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.07% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.40% | 97.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.29% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.19% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.63% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.06% | 95.93% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.54% | 95.83% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.45% | 89.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.92% | 96.00% |
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.
| Isodon lophanthoides |
| PubChem | 162961461 |
| LOTUS | LTS0158739 |
| wikiData | Q105292793 |