[(2S,3R,4R,5R,6S)-5-acetyloxy-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4-hydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate
| Internal ID | 8345290a-9858-4c78-9b8d-6c22e21a89c5 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | [(2S,3R,4R,5R,6S)-5-acetyloxy-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4-hydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H26O17/c1-9-25(44-10(2)31)24(41)28(46-29(42)12-5-17(36)22(39)18(37)6-12)30(43-9)47-27-23(40)20-14(33)7-13(32)8-19(20)45-26(27)11-3-15(34)21(38)16(35)4-11/h3-9,24-25,28,30,32-39,41H,1-2H3/t9-,24+,25-,28+,30-/m0/s1 |
| InChI Key | PYGGSPJDJQBCNV-PEOQMZBFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H26O17 |
| Molecular Weight | 658.50 g/mol |
| Exact Mass | 658.11699936 g/mol |
| Topological Polar Surface Area (TPSA) | 279.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4R,5R,6S)-5-acetyloxy-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4-hydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/5212f200-8596-11ee-91dd-f5c8a042cef9.jpg "2D Structure of [(2S,3R,4R,5R,6S)-5-acetyloxy-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4-hydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 99.41% | 95.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.34% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.71% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.53% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.94% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.01% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 94.69% | 81.11% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 94.64% | 94.42% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.55% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 93.53% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.26% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.60% | 94.73% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.85% | 83.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.46% | 99.23% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 88.87% | 87.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.35% | 90.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 85.82% | 95.78% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.69% | 96.09% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.73% | 96.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.61% | 97.53% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.60% | 95.56% |
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.
| Syzygium cumini |
| PubChem | 101204094 |
| LOTUS | LTS0118152 |
| wikiData | Q105216568 |