3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
| Internal ID | 9f7612b0-3eff-4f75-ac67-89851d5ef15e |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)OC5C(C(C(CO5)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O |
| InChI | InChI=1S/C26H28O14/c1-9-17(31)20(34)24(40-25-21(35)18(32)14(30)8-36-25)26(37-9)39-23-19(33)16-13(29)6-12(28)7-15(16)38-22(23)10-2-4-11(27)5-3-10/h2-7,9,14,17-18,20-21,24-32,34-35H,8H2,1H3/t9-,14+,17-,18-,20+,21+,24+,25-,26+/m0/s1 |
| InChI Key | HLPYRSVVUHDPSQ-JMBXRYBUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H28O14 |
| Molecular Weight | 564.50 g/mol |
| Exact Mass | 564.14790556 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
![2D Structure of 3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/dad39280-8550-11ee-aa65-57cb8a6dfd4c.jpg "2D Structure of 3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-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 | 99.48% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.26% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.32% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.49% | 98.95% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 95.78% | 95.64% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.74% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.68% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.90% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.82% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.71% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.74% | 96.09% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.29% | 95.78% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.11% | 90.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.10% | 97.36% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.26% | 93.10% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.78% | 94.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.72% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.95% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 82.47% | 90.71% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.56% | 92.78% |
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.
| Moquilea pyrifolia |
| PubChem | 163072155 |
| LOTUS | LTS0225440 |
| wikiData | Q105030255 |