5-Hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid
Internal ID | 75b01cd2-c390-46bc-8448-cf6456ac68b3 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides |
IUPAC Name | (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O |
SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O |
InChI | InChI=1S/C29H30O19/c1-42-14-3-8(4-15(43-2)17(14)32)12-7-11(31)16-10(30)5-9(6-13(16)45-12)44-29-25(21(36)20(35)24(47-29)27(40)41)48-28-22(37)18(33)19(34)23(46-28)26(38)39/h3-7,18-25,28-30,32-37H,1-2H3,(H,38,39)(H,40,41)/t18-,19-,20-,21-,22+,23-,24-,25+,28-,29+/m0/s1 |
InChI Key | RDNMWJOGZVGRGW-FLTOQTNJSA-N |
Popularity | 0 references in papers |
Molecular Formula | C29H30O19 |
Molecular Weight | 682.50 g/mol |
Exact Mass | 682.13812872 g/mol |
Topological Polar Surface Area (TPSA) | 298.00 Ų |
XlogP | -0.30 |
380468-51-9 |
5-Hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid |
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 | 99.13% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 97.21% | 91.49% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.94% | 85.14% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.60% | 89.00% |
CHEMBL3194 | P02766 | Transthyretin | 94.84% | 90.71% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.74% | 94.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.98% | 95.56% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.74% | 97.36% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.84% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 89.85% | 98.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.75% | 99.17% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.57% | 99.15% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.68% | 90.71% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.04% | 99.23% |
CHEMBL3401 | O75469 | Pregnane X receptor | 83.24% | 94.73% |
CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.17% | 94.42% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.53% | 95.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.39% | 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.
Medicago sativa |
Medicago truncatula |
PubChem | 162996911 |
LOTUS | LTS0175139 |
wikiData | Q105234340 |