[(2R,3S,4S,5R,6S)-6-(7-acetyl-8-hydroxy-6-methylnaphthalen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
| Internal ID | ea764e0d-f1f9-4350-8690-3ec284222e7c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6S)-6-(7-acetyl-8-hydroxy-6-methylnaphthalen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC1=CC2=C(C(=CC=C2)OC3C(C(C(C(O3)COC(=O)C)O)O)O)C(=C1C(=O)C)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)O)O)O)C(=C1C(=O)C)O |
| InChI | InChI=1S/C21H24O9/c1-9-7-12-5-4-6-13(16(12)18(25)15(9)10(2)22)29-21-20(27)19(26)17(24)14(30-21)8-28-11(3)23/h4-7,14,17,19-21,24-27H,8H2,1-3H3/t14-,17-,19+,20-,21-/m1/s1 |
| InChI Key | NOWNZNLLOPJVFZ-IAAKTDFRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H24O9 |
| Molecular Weight | 420.40 g/mol |
| Exact Mass | 420.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6S)-6-(7-acetyl-8-hydroxy-6-methylnaphthalen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ace191d0-8554-11ee-9768-c552defdd557.jpg "2D Structure of [(2R,3S,4S,5R,6S)-6-(7-acetyl-8-hydroxy-6-methylnaphthalen-1-yl)oxy-3,4,5-trihydroxyoxan-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 | 97.75% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.84% | 94.73% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 94.92% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.11% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.41% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.30% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.85% | 97.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.14% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.03% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.18% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.54% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.01% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.34% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.91% | 95.50% |
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.
| Rumex hastatus |
| PubChem | 102480465 |
| LOTUS | LTS0009993 |
| wikiData | Q105182854 |