[(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5,6-trihydroxyoxan-3-yl]methyl 3,4,5-trihydroxybenzoate
| Internal ID | 77c235bf-d1a3-453e-a4fb-e4e1992e8174 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | [(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5,6-trihydroxyoxan-3-yl]methyl 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)O)O)O)COC(=O)C5=CC(=C(C(=C5)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)O)O)O)COC(=O)C5=CC(=C(C(=C5)O)O)O)O |
| InChI | InChI=1S/C28H24O15/c29-12-3-1-10(2-4-12)24-25(22(36)19-15(31)7-13(30)8-18(19)41-24)42-28-14(20(34)23(37)27(39)43-28)9-40-26(38)11-5-16(32)21(35)17(33)6-11/h1-8,14,20,23,27-35,37,39H,9H2/t14-,20-,23+,27+,28+/m1/s1 |
| InChI Key | GWDBJTNDUFDXED-QPMYZDFGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H24O15 |
| Molecular Weight | 600.50 g/mol |
| Exact Mass | 600.11152005 g/mol |
| Topological Polar Surface Area (TPSA) | 253.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5,6-trihydroxyoxan-3-yl]methyl 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/b8a0e280-8434-11ee-a0f6-032864650a6c.jpg "2D Structure of [(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5,6-trihydroxyoxan-3-yl]methyl 3,4,5-trihydroxybenzoate")
| 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 | 99.48% | 91.11% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 99.16% | 95.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.18% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 95.60% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.70% | 94.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.86% | 95.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.52% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.80% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.79% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.93% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.96% | 86.33% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 88.77% | 95.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.24% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.37% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.55% | 90.71% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.28% | 83.00% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 85.38% | 97.03% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.89% | 94.80% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.92% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.14% | 96.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.00% | 94.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.77% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.70% | 95.89% |
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.
| Quercus suber |
| PubChem | 162882948 |
| LOTUS | LTS0160486 |
| wikiData | Q105022230 |