[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]oxan-3-yl] acetate
| Internal ID | 8fba9504-e4e5-46bf-b853-e6f558f816e1 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]oxan-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O |
| SMILES (Isomeric) | CC(=O)O[C@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O |
| InChI | InChI=1S/C32H34O18/c1-12(33)45-21-11-44-32(30(47-14(3)35)28(21)46-13(2)34)43-10-20-23(39)25(41)26(42)31(49-20)50-29-24(40)22-18(38)8-17(37)9-19(22)48-27(29)15-4-6-16(36)7-5-15/h4-9,20-21,23,25-26,28,30-32,36-39,41-42H,10-11H2,1-3H3/t20-,21+,23-,25+,26-,28+,30-,31+,32-/m1/s1 |
| InChI Key | IOLQBAHNCVLDFS-PORTXAGJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H34O18 |
| Molecular Weight | 706.60 g/mol |
| Exact Mass | 706.17451423 g/mol |
| Topological Polar Surface Area (TPSA) | 264.00 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]oxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cc3b2580-87fc-11ee-be35-6f66100823dd.jpg "2D Structure of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]oxan-3-yl] acetate")
| 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 | 99.63% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.23% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.46% | 89.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 95.60% | 95.64% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.21% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.87% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.83% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.83% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.40% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.30% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.70% | 94.73% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.22% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.10% | 95.89% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.71% | 95.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.57% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.56% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.13% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.03% | 90.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.19% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.46% | 97.09% |
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.
| Calluna vulgaris |
| PubChem | 102080059 |
| LOTUS | LTS0076619 |
| wikiData | Q105116757 |