[(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate
| Internal ID | 5af76419-0a8a-421e-9c0c-0f7a8ef89cf9 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | [(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H36O16/c1-13-29(44-14(2)33)30(45-15(3)34)28(40)31(43-13)42-12-23-25(37)26(38)27(39)32(48-23)46-18-9-19(35)24-20(36)11-21(47-22(24)10-18)16-5-7-17(41-4)8-6-16/h5-11,13,23,25-32,35,37-40H,12H2,1-4H3/t13-,23+,25+,26-,27+,28+,29-,30-,31+,32+/m0/s1 |
| InChI Key | HKSWYVARIPWBHN-ZKADPYSLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H36O16 |
| Molecular Weight | 676.60 g/mol |
| Exact Mass | 676.20033506 g/mol |
| Topological Polar Surface Area (TPSA) | 226.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a0471ca0-85f2-11ee-808a-9322f872d1cc.jpg "2D Structure of [(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-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 | 99.71% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.42% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.53% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.43% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.30% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.78% | 89.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 94.41% | 81.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.29% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.96% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.19% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.92% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.85% | 86.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.19% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.45% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.88% | 97.36% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.60% | 99.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.35% | 87.67% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.85% | 93.31% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.04% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.97% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.89% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.59% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.41% | 97.09% |
| CHEMBL3194 | P02766 | Transthyretin | 81.06% | 90.71% |
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.
| Dracocephalum peregrinum |
| PubChem | 25208352 |
| LOTUS | LTS0036689 |
| wikiData | Q105029948 |