7-[(6-O-alpha-L-Arabinopyranosyl-beta-D-glucopyranosyl)oxy]-4-methyl-1(3H)-isobenzofuranone
| Internal ID | d43d6a90-0cac-4160-b193-88322b28aae8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 4-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3H-2-benzofuran-1-one |
| SMILES (Canonical) | CC1=C2COC(=O)C2=C(C=C1)OC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O |
| SMILES (Isomeric) | CC1=C2COC(=O)C2=C(C=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O)O)O |
| InChI | InChI=1S/C20H26O12/c1-7-2-3-10(12-8(7)4-28-18(12)27)31-20-17(26)15(24)14(23)11(32-20)6-30-19-16(25)13(22)9(21)5-29-19/h2-3,9,11,13-17,19-26H,4-6H2,1H3/t9-,11+,13-,14+,15-,16+,17+,19-,20+/m0/s1 |
| InChI Key | QSTWATBAAMDBSL-HJJNKJRKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O12 |
| Molecular Weight | 458.40 g/mol |
| Exact Mass | 458.14242626 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | -2.50 |
| 170473-74-2 |
| 7-[(6-O-alpha-L-Arabinopyranosyl-beta-D-glucopyranosyl)oxy]-4-methyl-1(3H)-isobenzofuranone |
![2D Structure of 7-[(6-O-alpha-L-Arabinopyranosyl-beta-D-glucopyranosyl)oxy]-4-methyl-1(3H)-isobenzofuranone](https://plantaedb.com/storage/docs/compounds/2023/11/7-6-o-alpha-l-arabinopyranosyl-beta-d-glucopyranosyloxy-4-methyl-13h-isobenzofuranone.jpg "2D Structure of 7-[(6-O-alpha-L-Arabinopyranosyl-beta-D-glucopyranosyl)oxy]-4-methyl-1(3H)-isobenzofuranone")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.73% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.94% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.95% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.07% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.97% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.84% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.09% | 86.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 88.79% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.80% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.62% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.31% | 94.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.12% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.11% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.95% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.98% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.64% | 100.00% |
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.
| Quillaja saponaria |
| PubChem | 162979832 |
| LOTUS | LTS0181951 |
| wikiData | Q105227357 |