3-[5-(1,2-Dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
| Internal ID | 9e8cbcd7-047f-44a8-814e-5800945110ff |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 3-[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
| SMILES (Canonical) | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)C(CO)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)C(CO)O)O)O)O)O |
| InChI | InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2 |
| InChI Key | OPJZLUXFQFQYAI-UHFFFAOYSA-N |
| Popularity | 1 reference 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 |
| 3-[5-(1,2-Dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
| DTXSID50871989 |
| BCP11535 |
| Isotrifolin;Quercetin 3-O-beta-D-glucofuranoside |
| 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl hexofuranoside |
![2D Structure of 3-[5-(1,2-Dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/5f1573a0-85bd-11ee-bad2-d7d959b73079.jpg "2D Structure of 3-[5-(1,2-Dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-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 | 99.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.12% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.75% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.32% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.60% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.26% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.20% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.01% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.98% | 86.33% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.61% | 96.12% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.62% | 90.71% |
| CHEMBL3194 | P02766 | Transthyretin | 86.55% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.23% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.34% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.11% | 94.00% |
| CHEMBL1900 | P15121 | Aldose reductase | 84.30% | 92.38% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.91% | 95.64% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.17% | 86.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.20% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.89% | 90.00% |
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.
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| PubChem | 13179952 |
| LOTUS | LTS0258961 |
| wikiData | Q105196399 |