3-Hydroxy-2-(7-hydroxy-1,3-benzodioxol-5-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
| Internal ID | bccfebf7-8df5-4366-b08b-b98a76e600fb |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | 3-hydroxy-2-(7-hydroxy-1,3-benzodioxol-5-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | C1OC2=CC(=CC(=C2O1)O)C3=C(C(=O)C4=C(O3)C=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O |
| SMILES (Isomeric) | C1OC2=CC(=CC(=C2O1)O)C3=C(C(=O)C4=C(O3)C=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O |
| InChI | InChI=1S/C22H20O12/c23-6-14-16(26)17(27)19(29)22(34-14)32-9-1-2-10-12(5-9)33-20(18(28)15(10)25)8-3-11(24)21-13(4-8)30-7-31-21/h1-5,14,16-17,19,22-24,26-29H,6-7H2 |
| InChI Key | LTOSTBGJHNIWGF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H20O12 |
| Molecular Weight | 476.40 g/mol |
| Exact Mass | 476.09547607 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-2-(7-hydroxy-1,3-benzodioxol-5-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/443ba6c0-8568-11ee-a692-1b5957d954fc.jpg "2D Structure of 3-Hydroxy-2-(7-hydroxy-1,3-benzodioxol-5-yl)-7-[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 |
|---|---|---|---|---|---|
| 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 | 99.92% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.98% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.19% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.08% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.61% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.89% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.33% | 94.45% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 94.04% | 83.57% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.58% | 99.15% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.08% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.19% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.70% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.70% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.27% | 94.73% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.71% | 97.36% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.62% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.63% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.41% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.19% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.15% | 96.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.02% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.48% | 100.00% |
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.
| Cydonia oblonga |
| PubChem | 85191655 |
| LOTUS | LTS0191936 |
| wikiData | Q105157077 |