2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
| Internal ID | 7ed053dd-5a55-457d-8a73-39b33efc8dfe |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O |
| InChI | InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18+,21-/m0/s1 |
| InChI Key | OVSQVDMCBVZWGM-LVWULRLVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O12 |
| Molecular Weight | 464.40 g/mol |
| Exact Mass | 464.09547607 g/mol |
| Topological Polar Surface Area (TPSA) | 207.00 Ų |
| XlogP | 0.40 |
| Q63398496 |
![2D Structure of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/8808b6c0-8646-11ee-957b-718bdcbdb8f2.jpg "2D Structure of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL205 | P00918 | Carbonic anhydrase II |
410 nM |
Ki |
via Super-PRED
|
| CHEMBL3729 | P22748 | Carbonic anhydrase IV |
75.7 nM |
Ki |
via Super-PRED
|
| CHEMBL2326 | P43166 | Carbonic anhydrase VII |
3.8 nM |
Ki |
via Super-PRED
|
| CHEMBL3242 | O43570 | Carbonic anhydrase XII |
52.1 nM |
Ki |
via Super-PRED
|
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 |
950 nM |
IC50 |
via Super-PRED
|
| CHEMBL1293232 | Q16637 | Survival motor neuron protein |
446.7 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.54% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.43% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.28% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.96% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.68% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.26% | 94.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 90.17% | 95.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.84% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.58% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.11% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 88.77% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.32% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.77% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.50% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.84% | 95.56% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.25% | 95.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.96% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 51402807 |
| LOTUS | LTS0241372 |
| wikiData | Q63398496 |