(2S)-7-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one
| Internal ID | 91ca2006-4948-411f-b8a2-afd8e538b125 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | (2S)-7-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | CC1=C(C2=C(C(=C1OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O)C)OC(CC2=O)C5=CC=C(C=C5)O)O |
| SMILES (Isomeric) | CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO[C@H]4[C@H]([C@@](CO4)(CO)O)O)O)O)O)C)O[C@@H](CC2=O)C5=CC=C(C=C5)O)O |
| InChI | InChI=1S/C28H34O14/c1-11-19(32)18-15(31)7-16(13-3-5-14(30)6-4-13)40-24(18)12(2)23(11)42-26-22(35)21(34)20(33)17(41-26)8-38-27-25(36)28(37,9-29)10-39-27/h3-6,16-17,20-22,25-27,29-30,32-37H,7-10H2,1-2H3/t16-,17+,20-,21-,22+,25+,26-,27+,28-/m0/s1 |
| InChI Key | KABGCWRGCBCLOH-LUCSZHEXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H34O14 |
| Molecular Weight | 594.60 g/mol |
| Exact Mass | 594.19485575 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of (2S)-7-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/c9fbe670-8604-11ee-b726-49fe43e5493d.jpg "2D Structure of (2S)-7-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one")
| 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 | 98.93% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.69% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.31% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.34% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.72% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.46% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.79% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.28% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.63% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.02% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.65% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.89% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.76% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.00% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.60% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.42% | 86.92% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.15% | 99.15% |
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.
| Miconia traillii |
| PubChem | 162982092 |
| LOTUS | LTS0069817 |
| wikiData | Q105137765 |