7-Hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
| Internal ID | a334944c-cbf1-4d67-915c-5ebcfd4ef843 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid C-glycosides |
| IUPAC Name | 7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| SMILES (Canonical) | C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O |
| InChI | InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2 |
| InChI Key | HKEAFJYKMMKDOR-UHFFFAOYSA-N |
| Popularity | 1,134 references in papers |
| Molecular Formula | C21H20O9 |
| Molecular Weight | 416.40 g/mol |
| Exact Mass | 416.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 0.00 |
| 3681-99-0 |
| NSC380711 |
| Pneranin |
| MFCD00063399 |
| MLS006011792 |
| CHEMBL1319403 |
| SCHEMBL13906069 |
| CHEBI:182286 |
| AC-702 |
| 1,5-anhydro-1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]hexitol |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of 7-Hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/7-hydroxy-3-4-hydroxyphenyl-8-345-trihydroxy-6-hydroxymethyloxan-2-ylchromen-4-one.jpg "2D Structure of 7-Hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL2326 | P43166 | Carbonic anhydrase VII |
452.6 nM |
Ki |
via Super-PRED
|
| CHEMBL3242 | O43570 | Carbonic anhydrase XII |
515 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 | 98.88% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.55% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.33% | 89.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 92.10% | 98.35% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.46% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.66% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.06% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.58% | 99.23% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.97% | 86.92% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.30% | 94.75% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.34% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.75% | 94.73% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.46% | 95.83% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.13% | 86.33% |
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.
| Clematis hexapetala |
| Pueraria montana var. lobata |
| Sorbus cuspidata |
| Ziziphus jujuba |
| PubChem | 5385074 |
| LOTUS | LTS0262911 |
| wikiData | Q105029610 |