5,8-Dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid
Internal ID | 95a481ab-8b8c-4466-9f17-30c1dabf3f34 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides |
IUPAC Name | (2S,3S,4S,5R,6S)-6-[5,8-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
SMILES (Canonical) | C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O |
SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O |
InChI | InChI=1S/C21H18O14/c22-6-3-10(5-1-8(24)13(26)9(25)2-5)33-18-12(6)7(23)4-11(14(18)27)34-21-17(30)15(28)16(29)19(35-21)20(31)32/h1-4,15-17,19,21,23-30H,(H,31,32)/t15-,16-,17+,19-,21+/m0/s1 |
InChI Key | GEISOXGZDVPJOC-BHWDSYMASA-N |
Popularity | 0 references in papers |
Molecular Formula | C21H18O14 |
Molecular Weight | 494.40 g/mol |
Exact Mass | 494.06965524 g/mol |
Topological Polar Surface Area (TPSA) | 244.00 Ų |
XlogP | 0.00 |
119262-69-0 |
5,8-Dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid |
![2D Structure of 5,8-Dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid 2D Structure of 5,8-Dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid](https://plantaedb.com/storage/docs/compounds/2023/11/58-dihydroxy-4-oxo-2-345-trihydroxyphenyl-4h-1-benzopyran-7-yl-beta-d-glucopyranosiduronic-acid.jpg)
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 | 99.36% | 91.11% |
CHEMBL3194 | P02766 | Transthyretin | 96.82% | 90.71% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.05% | 89.00% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 95.94% | 91.49% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.10% | 94.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.92% | 95.56% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.39% | 99.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.15% | 86.33% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.93% | 95.64% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.94% | 99.15% |
CHEMBL2581 | P07339 | Cathepsin D | 86.19% | 98.95% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.05% | 97.36% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.69% | 83.00% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.59% | 90.71% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.01% | 99.23% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.04% | 89.34% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.03% | 95.50% |
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.
Scoparia dulcis |
PubChem | 14162690 |
LOTUS | LTS0199972 |
wikiData | Q105007179 |