(2S,3R,4R,5R,6S)-2-[4-[(2S,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
| Internal ID | 9cda3fce-a6ce-4d4f-9d09-f3637edf49e3 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[4-[(2S,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=C(C=C(C=C2)C3C(C4=C(O3)C(=CC(=C4)CCCO)OC)CO)OC)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)[C@@H]3[C@@H](C4=C(O3)C(=CC(=C4)CCCO)OC)CO)OC)O)O)O |
| InChI | InChI=1S/C26H34O10/c1-13-21(29)22(30)23(31)26(34-13)35-18-7-6-15(11-19(18)32-2)24-17(12-28)16-9-14(5-4-8-27)10-20(33-3)25(16)36-24/h6-7,9-11,13,17,21-24,26-31H,4-5,8,12H2,1-3H3/t13-,17+,21-,22+,23+,24+,26-/m0/s1 |
| InChI Key | FYWCDZKQBWSMDD-KBLVSCMSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O10 |
| Molecular Weight | 506.50 g/mol |
| Exact Mass | 506.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[4-[(2S,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/27f74230-84df-11ee-a057-058f609e7606.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[4-[(2S,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-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 | 99.26% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.97% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.57% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.52% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.91% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.85% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.57% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.04% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.09% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.47% | 91.49% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.21% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.61% | 95.56% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.31% | 97.31% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.65% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.31% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.30% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.22% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.63% | 89.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 82.52% | 94.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.78% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.61% | 92.94% |
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.
| Pinus massoniana |
| Quercus macrocarpa |
| PubChem | 163007251 |
| LOTUS | LTS0237000 |
| wikiData | Q105004766 |