3-[7-Methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-6-yl]propanoic acid
Internal ID | 73db97af-f445-4dec-b316-733fcd0df856 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
IUPAC Name | 3-[7-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-6-yl]propanoic acid |
SMILES (Canonical) | COC1=C2C(=CC(=C1CCC(=O)O)OC3C(C(C(C(O3)CO)O)O)O)C=CO2 |
SMILES (Isomeric) | COC1=C2C(=CC(=C1CCC(=O)O)OC3C(C(C(C(O3)CO)O)O)O)C=CO2 |
InChI | InChI=1S/C18H22O10/c1-25-17-9(2-3-12(20)21)10(6-8-4-5-26-16(8)17)27-18-15(24)14(23)13(22)11(7-19)28-18/h4-6,11,13-15,18-19,22-24H,2-3,7H2,1H3,(H,20,21) |
InChI Key | BUVPABKYRXLOGT-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C18H22O10 |
Molecular Weight | 398.40 g/mol |
Exact Mass | 398.12129689 g/mol |
Topological Polar Surface Area (TPSA) | 159.00 Ų |
XlogP | -0.10 |
There are no found synonyms. |
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 | 98.55% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 96.21% | 98.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.81% | 99.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.72% | 86.33% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.99% | 96.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.64% | 96.09% |
CHEMBL1255126 | O15151 | Protein Mdm4 | 89.75% | 90.20% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.40% | 95.56% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.60% | 94.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.81% | 99.23% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.35% | 95.83% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.00% | 86.92% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.70% | 95.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.51% | 89.00% |
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.
Glehnia littoralis |
Ruta graveolens |
PubChem | 85180940 |
LOTUS | LTS0274950 |
wikiData | Q104946350 |