3-[4-methoxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoic acid
Internal ID | c46573f2-c84a-405c-88e8-4574ba36e8b2 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
IUPAC Name | 3-[4-methoxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoic acid |
SMILES (Canonical) | COC1=C2C=COC2=CC(=C1CCC(=O)O)OC3C(C(C(C(O3)CO)O)O)O |
SMILES (Isomeric) | COC1=C2C=COC2=CC(=C1CCC(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O |
InChI | InChI=1S/C18H22O10/c1-25-17-8(2-3-13(20)21)11(6-10-9(17)4-5-26-10)27-18-16(24)15(23)14(22)12(7-19)28-18/h4-6,12,14-16,18-19,22-24H,2-3,7H2,1H3,(H,20,21)/t12-,14+,15+,16-,18-/m1/s1 |
InChI Key | FQTKOEVCGAVVIG-QGHZAEEISA-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 | 98.70% | 91.11% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.05% | 99.17% |
CHEMBL2581 | P07339 | Cathepsin D | 95.70% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.93% | 96.09% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.75% | 96.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.61% | 89.00% |
CHEMBL220 | P22303 | Acetylcholinesterase | 87.81% | 94.45% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.35% | 86.33% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.94% | 89.62% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.19% | 95.56% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.13% | 86.92% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.52% | 94.45% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.51% | 85.14% |
CHEMBL1255126 | O15151 | Protein Mdm4 | 80.44% | 90.20% |
CHEMBL2535 | P11166 | Glucose transporter | 80.35% | 98.75% |
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.
Ruta graveolens |
PubChem | 162844532 |
LOTUS | LTS0119230 |
wikiData | Q104999849 |