[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-yl]phenoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Internal ID | 8ee68286-a466-4887-b0b7-9235fcecd667 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
IUPAC Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-yl]phenoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)OC6C(C(C(C(O6)CO)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)O |
SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O |
InChI | InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)49)3-8-27(48)62-15-26-32(52)36(56)38(58)42(68-26)63-18-6-4-17(5-7-18)40-41(69-44-39(59)35(55)31(51)25(14-46)67-44)33(53)28-20(47)11-19(12-21(28)65-40)64-43-37(57)34(54)30(50)24(13-45)66-43/h3-12,24-26,30-32,34-39,42-47,49-52,54-59H,13-15H2,1-2H3/b8-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,38-,39-,42-,43-,44+/m1/s1 |
InChI Key | YFXMNIHFXNWSTL-QZSHQYRJSA-N |
Popularity | 0 references in papers |
Molecular Formula | C44H50O25 |
Molecular Weight | 978.90 g/mol |
Exact Mass | 978.26411708 g/mol |
Topological Polar Surface Area (TPSA) | 389.00 Ų |
XlogP | -1.20 |
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 | 99.62% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.53% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.48% | 86.33% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.24% | 85.14% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.44% | 96.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.23% | 96.09% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.09% | 94.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.02% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.19% | 95.56% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.03% | 99.17% |
CHEMBL2581 | P07339 | Cathepsin D | 92.91% | 98.95% |
CHEMBL3194 | P02766 | Transthyretin | 91.79% | 90.71% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.94% | 86.92% |
CHEMBL3401 | O75469 | Pregnane X receptor | 90.61% | 94.73% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.91% | 95.64% |
CHEMBL220 | P22303 | Acetylcholinesterase | 87.48% | 94.45% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 87.38% | 91.49% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.51% | 99.15% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.80% | 94.45% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.38% | 94.33% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.08% | 95.89% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.75% | 95.89% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.63% | 95.78% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.39% | 92.62% |
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.
Brassica napus |
PubChem | 122367727 |
LOTUS | LTS0071545 |
wikiData | Q105347882 |