[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-8-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Internal ID | 901f6495-0e85-42d1-8f8e-b0e8bf129d31 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides |
IUPAC Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-8-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
SMILES (Canonical) | COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)OC)CO)O)O)O)O)O)O |
SMILES (Isomeric) | COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@@H](O[C@H]3C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)OC)CO)O)O)O)O)O)O |
InChI | InChI=1S/C38H40O18/c1-50-23-11-16(3-9-19(23)41)4-10-27(44)52-15-26-31(46)32(47)34(49)38(55-26)56-37-33(48)30(45)25(14-39)54-36(37)29-24(51-2)13-21(43)28-20(42)12-22(53-35(28)29)17-5-7-18(40)8-6-17/h3-13,25-26,30-34,36-41,43,45-49H,14-15H2,1-2H3/b10-4+/t25-,26+,30+,31+,32-,33-,34+,36-,37+,38-/m0/s1 |
InChI Key | NOVNUXFLDIDOCB-XFJYSRFXSA-N |
Popularity | 0 references in papers |
Molecular Formula | C38H40O18 |
Molecular Weight | 784.70 g/mol |
Exact Mass | 784.22146442 g/mol |
Topological Polar Surface Area (TPSA) | 281.00 Ų |
XlogP | 0.70 |
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 | 99.66% | 91.11% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.37% | 86.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.88% | 89.00% |
CHEMBL3194 | P02766 | Transthyretin | 95.31% | 90.71% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.62% | 96.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.34% | 95.56% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 94.03% | 91.49% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.20% | 99.17% |
CHEMBL2581 | P07339 | Cathepsin D | 92.33% | 98.95% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.77% | 94.00% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.54% | 95.50% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.79% | 86.92% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.51% | 97.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.47% | 85.14% |
CHEMBL3401 | O75469 | Pregnane X receptor | 86.05% | 94.73% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.85% | 91.71% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.62% | 99.15% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.20% | 96.21% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.89% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.05% | 94.45% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.49% | 92.50% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.27% | 97.28% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.82% | 95.89% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.73% | 97.14% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.32% | 95.83% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 80.01% | 98.35% |
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.
Ziziphus jujuba |
PubChem | 163105240 |
LOTUS | LTS0151854 |
wikiData | Q105182833 |