(2S,3S,4S,5R,6S)-6-[2-[4-[(2S,3S,4S,5S,6S)-6-carboxy-3-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Internal ID | 67530a8c-809d-4879-a226-9d94dfcf4530 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides |
IUPAC Name | (2S,3S,4S,5R,6S)-6-[2-[4-[(2S,3S,4S,5S,6S)-6-carboxy-3-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
SMILES (Canonical) | C1=CC(=CC=C1C=CC(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC7C(C(C(C(O7)C(=O)O)O)O)O)O)C(=O)O)O)O)C(=O)O)O)O)O |
SMILES (Isomeric) | C1=CC(=CC=C1/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=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O)C(=O)O)O)O)C(=O)O)O)O)O |
InChI | InChI=1S/C42H40O25/c43-16-6-1-14(2-7-16)3-10-23(46)63-35-29(51)27(49)34(39(58)59)66-42(35)67-36-30(52)28(50)33(38(56)57)65-41(36)60-17-8-4-15(5-9-17)21-13-20(45)24-19(44)11-18(12-22(24)62-21)61-40-31(53)25(47)26(48)32(64-40)37(54)55/h1-13,25-36,40-44,47-53H,(H,54,55)(H,56,57)(H,58,59)/b10-3+/t25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35+,36-,40+,41+,42-/m0/s1 |
InChI Key | KZBJNNPIVYBZOA-FSDPCHCQSA-N |
Popularity | 0 references in papers |
Molecular Formula | C42H40O25 |
Molecular Weight | 944.70 g/mol |
Exact Mass | 944.18586676 g/mol |
Topological Polar Surface Area (TPSA) | 402.00 Ų |
XlogP | 0.50 |
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 |
---|---|---|---|---|
CHEMBL1951 | P21397 | Monoamine oxidase A | 99.34% | 91.49% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.33% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.94% | 89.00% |
CHEMBL3194 | P02766 | Transthyretin | 97.91% | 90.71% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.84% | 86.33% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 95.00% | 83.57% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.99% | 99.15% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.49% | 95.56% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 93.35% | 98.35% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.19% | 91.71% |
CHEMBL2581 | P07339 | Cathepsin D | 89.61% | 98.95% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.83% | 95.50% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 87.69% | 95.78% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.69% | 94.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.92% | 99.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.74% | 94.45% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.34% | 95.64% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.13% | 97.09% |
CHEMBL4531 | P17931 | Galectin-3 | 85.06% | 96.90% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.92% | 85.31% |
CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 84.06% | 89.23% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.71% | 97.36% |
CHEMBL3401 | O75469 | Pregnane X receptor | 83.48% | 94.73% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.01% | 94.62% |
CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 82.98% | 97.53% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.64% | 95.89% |
CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 81.63% | 95.20% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.61% | 96.00% |
CHEMBL4530 | P00488 | Coagulation factor XIII | 81.20% | 96.00% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.04% | 90.71% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.71% | 99.23% |
CHEMBL4208 | P20618 | Proteasome component C5 | 80.56% | 90.00% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.29% | 83.00% |
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 |
PubChem | 162984508 |
LOTUS | LTS0050461 |
wikiData | Q105148064 |