[6-[3-Benzoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
| Internal ID | 5280b994-7719-4abf-a40f-ac5d9bfa29a3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | [6-[3-benzoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate |
| SMILES (Canonical) | C1=CC=C(C=C1)C(=O)OC2C(OC(C(C2O)OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)CO)CO |
| SMILES (Isomeric) | C1=CC=C(C=C1)C(=O)OC2C(OC(C(C2O)OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)CO)CO |
| InChI | InChI=1S/C32H40O18/c33-11-17-20(37)22(39)23(40)30(44-17)47-26-24(41)25(46-28(42)15-7-3-1-4-8-15)19(13-35)45-31(26)50-32(14-36)27(21(38)18(12-34)49-32)48-29(43)16-9-5-2-6-10-16/h1-10,17-27,30-31,33-41H,11-14H2 |
| InChI Key | BZSRMEUSTLPXED-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H40O18 |
| Molecular Weight | 712.60 g/mol |
| Exact Mass | 712.22146442 g/mol |
| Topological Polar Surface Area (TPSA) | 281.00 Ų |
| XlogP | -1.90 |
| There are no found synonyms. |
![2D Structure of [6-[3-Benzoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/c3022160-82ed-11ee-93d6-09c775431625.jpg "2D Structure of [6-[3-Benzoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate")
| 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 | 95.44% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.68% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.48% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.02% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.54% | 98.95% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.38% | 83.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.98% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 83.92% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.83% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.62% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.19% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.16% | 94.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.75% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.12% | 94.62% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.62% | 81.11% |
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.
| Polygala tenuifolia |
| PubChem | 85286599 |
| LOTUS | LTS0171504 |
| wikiData | Q104950674 |