(2R,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | 196d8d42-65f7-4739-ba62-b8275a708c73 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides |
IUPAC Name | (2R,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O |
SMILES (Isomeric) | C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O)O)O |
InChI | InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m0/s1 |
InChI Key | RKWHWFONKJEUEF-UNJWAJPSSA-O |
Popularity | 0 references in papers |
Molecular Formula | C21H21O11+ |
Molecular Weight | 449.40 g/mol |
Exact Mass | 449.10838648 g/mol |
Topological Polar Surface Area (TPSA) | 181.00 Ų |
XlogP | 0.00 |
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 |
---|---|---|---|---|---|
CHEMBL284 | P27487 | Dipeptidyl peptidase IV |
420 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.30% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 96.01% | 91.49% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.22% | 99.15% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.22% | 89.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.14% | 96.09% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.39% | 94.00% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 88.82% | 95.78% |
CHEMBL2581 | P07339 | Cathepsin D | 88.59% | 98.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.42% | 99.17% |
CHEMBL3194 | P02766 | Transthyretin | 86.69% | 90.71% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.35% | 86.33% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.75% | 92.94% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.66% | 89.62% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.24% | 86.92% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.52% | 97.09% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.60% | 95.83% |
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.
Prunus avium |
PubChem | 9955335 |
LOTUS | LTS0190816 |
wikiData | Q105239524 |