(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[9-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-8-oxo-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy]oxane-2-carboxylic acid
Internal ID | 76dc9c72-a058-473b-a5b5-76279faefedb |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-3-O-glucuronides |
IUPAC Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[9-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-8-oxo-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy]oxane-2-carboxylic acid |
SMILES (Canonical) | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C4=C(C=C3O2)OCO4)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O |
SMILES (Isomeric) | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C4=C(C=C3O2)OCO4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O |
InChI | InChI=1S/C23H20O14/c1-32-9-3-2-7(4-8(9)24)18-20(36-23-17(29)15(27)16(28)21(37-23)22(30)31)14(26)12-10(35-18)5-11-19(13(12)25)34-6-33-11/h2-5,15-17,21,23-25,27-29H,6H2,1H3,(H,30,31)/t15-,16-,17+,21-,23+/m0/s1 |
InChI Key | ZPQIJJKOFIOFNV-QJAHINBCSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C23H20O14 |
Molecular Weight | 520.40 g/mol |
Exact Mass | 520.08530531 g/mol |
Topological Polar Surface Area (TPSA) | 211.00 Ų |
XlogP | 1.10 |
There are no found synonyms. |
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 | 98.83% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.74% | 89.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.19% | 85.14% |
CHEMBL2581 | P07339 | Cathepsin D | 96.42% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.18% | 94.45% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.87% | 86.33% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.28% | 94.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.59% | 95.56% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.51% | 96.77% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.61% | 96.09% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 90.08% | 91.49% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.22% | 92.62% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.32% | 99.17% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.17% | 99.15% |
CHEMBL3194 | P02766 | Transthyretin | 85.62% | 90.71% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.17% | 90.71% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.81% | 99.23% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.37% | 95.78% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.61% | 95.89% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.51% | 95.64% |
CHEMBL3401 | O75469 | Pregnane X receptor | 82.96% | 94.73% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.75% | 96.00% |
CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.46% | 95.53% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.00% | 95.50% |
CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 80.26% | 82.67% |
CHEMBL4208 | P20618 | Proteasome component C5 | 80.14% | 90.00% |
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.
Spinacia oleracea |
PubChem | 11071402 |
LOTUS | LTS0173370 |
wikiData | Q105381119 |