3-[6-[[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
| Internal ID | c95beedc-b502-4a23-9cad-a9f358b145eb |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OCC3C(C(C(C(O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O)O)O)CO)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(C(OC2OCC3C(C(C(C(O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O)O)O)CO)O)O)O)O)O |
| InChI | InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(48-10)53-30-25(44)20(39)16(8-34)50-33(30)47-9-17-21(40)24(43)27(46)32(51-17)52-29-22(41)18-14(37)6-13(36)7-15(18)49-28(29)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3 |
| InChI Key | YFGCAELKAPEXJG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H40O20 |
| Molecular Weight | 756.70 g/mol |
| Exact Mass | 756.21129366 g/mol |
| Topological Polar Surface Area (TPSA) | 324.00 Ų |
| XlogP | -2.50 |
| There are no found synonyms. |
![2D Structure of 3-[6-[[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/cdb53470-8295-11ee-941b-77a3935d0752.jpg "2D Structure of 3-[6-[[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-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 | 99.46% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.91% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.82% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.63% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.89% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.04% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.98% | 94.73% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 93.46% | 95.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.98% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.75% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.40% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.27% | 95.56% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 84.90% | 98.35% |
| CHEMBL3194 | P02766 | Transthyretin | 84.57% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.27% | 99.15% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.75% | 95.78% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.04% | 97.36% |
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.
| Glycine max |
| PubChem | 74978096 |
| LOTUS | LTS0138366 |
| wikiData | Q105347571 |