(2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Internal ID | 7c26e225-851e-45b8-ac73-04dfe718b9f5 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides |
IUPAC Name | (2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid |
SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4=CC(=C5C(=C4)OC(=CC5=O)C6=CC(=C(C(=C6)OC)O)OC)O)C(=O)O)O)O)C(=O)O)O)O |
SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=CC(=C5C(=C4)OC(=CC5=O)C6=CC(=C(C(=C6)OC)O)OC)O)C(=O)O)O)O)C(=O)O)O)O |
InChI | InChI=1S/C40H40O23/c1-54-21-7-14(8-22(55-2)27(21)44)5-6-25(43)60-35-31(48)29(46)34(38(52)53)62-40(35)63-36-32(49)30(47)33(37(50)51)61-39(36)58-16-11-17(41)26-18(42)13-19(59-20(26)12-16)15-9-23(56-3)28(45)24(10-15)57-4/h5-13,29-36,39-41,44-49H,1-4H3,(H,50,51)(H,52,53)/b6-5+/t29-,30-,31-,32-,33-,34-,35+,36+,39+,40-/m0/s1 |
InChI Key | TUGAMOQNDVOVML-ZBNNGEMFSA-N |
Popularity | 0 references in papers |
Molecular Formula | C40H40O23 |
Molecular Weight | 888.70 g/mol |
Exact Mass | 888.19603752 g/mol |
Topological Polar Surface Area (TPSA) | 343.00 Ų |
XlogP | 2.00 |
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 | 99.16% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 98.86% | 91.49% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.26% | 89.00% |
CHEMBL3194 | P02766 | Transthyretin | 97.22% | 90.71% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.05% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.44% | 86.33% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.36% | 85.14% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.98% | 96.00% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.83% | 97.36% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.22% | 94.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 87.63% | 94.73% |
CHEMBL2581 | P07339 | Cathepsin D | 87.06% | 98.95% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.18% | 99.23% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.52% | 99.15% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.16% | 91.19% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.02% | 92.50% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.83% | 94.45% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.85% | 99.17% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.81% | 85.31% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.74% | 96.09% |
CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.25% | 96.00% |
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.
Medicago sativa |
Medicago truncatula |
PubChem | 163185761 |
LOTUS | LTS0240170 |
wikiData | Q105264746 |