[(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate
| Internal ID | 7fe70db0-e2ca-4c16-abb3-eb9ddf579e8f |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | [(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC[C@H]1[C@@H]([C@H]([C@@H](O1)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)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C32H34O18/c1-12(33)43-11-21-28(45-13(2)34)30(46-14(3)35)32(49-21)44-10-20-23(39)25(41)26(42)31(48-20)50-29-24(40)22-18(38)8-17(37)9-19(22)47-27(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 | GNUSJIOAQXUIRK-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 [(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8fa763f0-8639-11ee-a34d-a39c9b9e3665.jpg "2D Structure of [(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl 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 | 98.85% | 91.11% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 98.07% | 95.64% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.97% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.37% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.82% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.99% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.67% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.62% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.89% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.11% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.30% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.52% | 91.49% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.65% | 94.80% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.28% | 99.15% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.59% | 92.50% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 85.13% | 95.78% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.00% | 95.89% |
| CHEMBL3194 | P02766 | Transthyretin | 81.89% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.49% | 90.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.27% | 94.33% |
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 | 162873351 |
| LOTUS | LTS0133164 |
| wikiData | Q105013358 |