4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[2-O-(3,4,5-trihydroxybenzoyl)-b-D-galactopyranosyl]oxy]-
| Internal ID | bc9f5878-bfd8-443b-93e0-95beeca87135 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | [(2R,3S,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=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)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O |
| InChI | InChI=1S/C28H24O16/c29-8-18-21(37)23(39)26(43-27(40)10-4-15(34)20(36)16(35)5-10)28(42-18)44-25-22(38)19-14(33)6-11(30)7-17(19)41-24(25)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,26,28-37,39H,8H2/t18-,21+,23+,26-,28+/m0/s1 |
| InChI Key | PXGWEUQZDRUMRE-SDNVXDFASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H24O16 |
| Molecular Weight | 616.50 g/mol |
| Exact Mass | 616.10643467 g/mol |
| Topological Polar Surface Area (TPSA) | 273.00 Ų |
| XlogP | 1.50 |
| AS-77634 |
![2D Structure of 4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[2-O-(3,4,5-trihydroxybenzoyl)-b-D-galactopyranosyl]oxy]-](https://plantaedb.com/storage/docs/compounds/2023/11/f1ef75d0-8543-11ee-ad3b-bd0c060c5ad5.jpg "2D Structure of 4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[2-O-(3,4,5-trihydroxybenzoyl)-b-D-galactopyranosyl]oxy]-")
| 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 | 99.72% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.90% | 91.49% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 98.87% | 95.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.38% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 96.76% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.90% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.19% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.38% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.83% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.03% | 99.15% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 89.78% | 95.78% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.93% | 83.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 87.71% | 80.78% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.35% | 94.73% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 86.52% | 97.53% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.87% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.47% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.11% | 90.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.09% | 86.92% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.80% | 94.42% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.90% | 96.21% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.79% | 95.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.14% | 99.23% |
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.
| Pyrola rotundifolia |
| PubChem | 133568497 |
| LOTUS | LTS0223629 |
| wikiData | Q105216176 |