5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
| Internal ID | 1f5be088-da37-47bd-ae57-187b6d7fc75b |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13?,15-,17?,18+,21+/m1/s1 |
| InChI Key | JPUKWEQWGBDDQB-OBLDEXFVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H20O11 |
| Molecular Weight | 448.40 g/mol |
| Exact Mass | 448.10056145 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/d7bb2a70-878f-11ee-8924-0f50514d13d3.jpg "2D Structure of 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,5S)-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 |
|---|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase |
12 nM |
IC50 |
via Super-PRED
|
| CHEMBL205 | P00918 | Carbonic anhydrase II |
168 nM |
Ki |
via Super-PRED
|
| CHEMBL2326 | P43166 | Carbonic anhydrase VII |
423.7 nM |
Ki |
via Super-PRED
|
| CHEMBL3242 | O43570 | Carbonic anhydrase XII |
4.9 nM |
Ki |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.21% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.19% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.98% | 98.95% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 95.81% | 95.64% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.62% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.84% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 89.10% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.84% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.33% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.75% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.13% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.56% | 94.45% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 85.93% | 95.78% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.78% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.46% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.71% | 97.09% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.06% | 98.35% |
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.
| Carissa spinarum |
| PubChem | 89719004 |
| LOTUS | LTS0054637 |
| wikiData | Q105133274 |