pelargonidin-3-O-beta-D-glucoside
| Internal ID | 9cafec3e-2f76-4244-a5be-2059aada876e |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-one |
| SMILES (Canonical) | C1=CC(=CC=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)OC4C(C(C(C(O4)CO)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| InChI | InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-23,25-28H,8H2/t16-,17-,18+,19-,21-/m1/s1 |
| InChI Key | LOPAXYRUFHKGFO-GQUPQBGVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H20O10 |
| Molecular Weight | 432.40 g/mol |
| Exact Mass | 432.10564683 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | -0.80 |
| CHEBI:144778 |
| pelargonidin 3-O-beta-D-glucoside betaine |
| 3-(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-olate |
| 5-Hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-one |
| 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% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.86% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.10% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.53% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.85% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.18% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.57% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.46% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.03% | 96.21% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.58% | 83.82% |
| CHEMBL3194 | P02766 | Transthyretin | 88.13% | 90.71% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 87.23% | 95.78% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.08% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.58% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.05% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.04% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.04% | 97.09% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.36% | 95.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.34% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.10% | 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.
| Fragaria × ananassa |
| Fragaria vesca |
| Hyacinthus orientalis |
| Lablab purpureus |
| Phaseolus vulgaris |
| Punica granatum |
| PubChem | 443649 |
| LOTUS | LTS0103335 |
| wikiData | Q76100262 |