[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-2-methylbutanoate
| Internal ID | 3fab1872-cebd-4c3f-8f06-34362a958a0b |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides |
| IUPAC Name | [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C(C(C(OC1C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)O)CO)O)O |
| SMILES (Isomeric) | CC[C@H](C)C(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)O)CO)O)O |
| InChI | InChI=1S/C26H28O11/c1-3-11(2)26(34)37-25-22(33)21(32)18(10-27)36-24(25)20-15(30)8-14(29)19-16(31)9-17(35-23(19)20)12-4-6-13(28)7-5-12/h4-9,11,18,21-22,24-25,27-30,32-33H,3,10H2,1-2H3/t11-,18+,21+,22-,24-,25+/m0/s1 |
| InChI Key | WEAUPFXXCUHVAE-MKMMZYOTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H28O11 |
| Molecular Weight | 516.50 g/mol |
| Exact Mass | 516.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/44123230-871d-11ee-82bf-0d5bfb16ea73.jpg "2D Structure of [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-2-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.25% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.16% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.75% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.07% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.37% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.45% | 99.15% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.63% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.33% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.21% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.62% | 96.09% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 88.49% | 89.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.22% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.94% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.87% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.68% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.74% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.23% | 90.71% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.85% | 97.28% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 80.14% | 91.73% |
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.
| Trollius ledebourii |
| PubChem | 163030035 |
| LOTUS | LTS0109185 |
| wikiData | Q105302837 |