5,7-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
Internal ID | 10f2c03b-aed6-4882-a390-95d21b9b7e40 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-8-O-glycosides |
IUPAC Name | 5,7-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one |
SMILES (Canonical) | C1C(C(C(C(O1)OC2=C3C(=C(C(=C2O)OC4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O)O)O |
SMILES (Isomeric) | C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C3C(=C(C(=C2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O |
InChI | InChI=1S/C32H38O21/c33-6-14-18(38)21(41)24(44)31(50-14)48-10-3-1-9(2-4-10)13-5-11(35)16-20(40)28(52-32-25(45)22(42)19(39)15(7-34)51-32)26(46)29(27(16)49-13)53-30-23(43)17(37)12(36)8-47-30/h1-5,12,14-15,17-19,21-25,30-34,36-46H,6-8H2/t12-,14+,15+,17-,18+,19+,21-,22-,23+,24+,25+,30-,31+,32-/m0/s1 |
InChI Key | CUPQHTUDWREUOK-GVVKITKMSA-N |
Popularity | 0 references in papers |
Molecular Formula | C32H38O21 |
Molecular Weight | 758.60 g/mol |
Exact Mass | 758.19055822 g/mol |
Topological Polar Surface Area (TPSA) | 345.00 Ų |
XlogP | -3.40 |
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 | 99.74% | 91.11% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 98.96% | 83.57% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.01% | 94.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.62% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.13% | 89.00% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.95% | 99.15% |
CHEMBL2581 | P07339 | Cathepsin D | 93.75% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.59% | 94.45% |
CHEMBL220 | P22303 | Acetylcholinesterase | 91.82% | 94.45% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.06% | 86.92% |
CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 89.09% | 80.33% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.13% | 86.33% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.40% | 99.17% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.03% | 90.71% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.96% | 96.21% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.88% | 95.56% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.64% | 95.89% |
CHEMBL3401 | O75469 | Pregnane X receptor | 83.77% | 94.73% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.05% | 95.83% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.62% | 95.64% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.28% | 91.71% |
CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 82.16% | 89.23% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.27% | 95.78% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.78% | 85.14% |
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.
Ceratonia siliqua |
PubChem | 162925188 |
LOTUS | LTS0213371 |
wikiData | Q104970409 |