3-[6-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoic acid
| Internal ID | cf8d99ce-d6cb-4ea8-9a26-76047836e4ce |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 3-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoic acid |
| SMILES (Canonical) | C1=COC2=CC(=C(C=C21)CCC(=O)O)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | C1=COC2=CC(=C(C=C21)CCC(=O)O)OC3C(C(C(C(O3)CO)O)O)O |
| InChI | InChI=1S/C17H20O9/c18-7-12-14(21)15(22)16(23)17(26-12)25-11-6-10-9(3-4-24-10)5-8(11)1-2-13(19)20/h3-6,12,14-18,21-23H,1-2,7H2,(H,19,20) |
| InChI Key | OHMWGMHIZWOKHV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H20O9 |
| Molecular Weight | 368.30 g/mol |
| Exact Mass | 368.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of 3-[6-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3-6-345-trihydroxy-6-hydroxymethyloxan-2-yloxy-1-benzofuran-5-ylpropanoic-acid.jpg "2D Structure of 3-[6-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoic acid")
| 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 | 98.22% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.48% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.73% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 94.59% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.93% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.08% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.22% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.11% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.90% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.62% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.47% | 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.
| Peucedanum japonicum |
| Ruta graveolens |
| PubChem | 73809260 |
| LOTUS | LTS0191811 |
| wikiData | Q105192154 |