[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Internal ID | 745d72fc-6b80-4d1b-a0ee-2445e7e9f33b |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides |
IUPAC Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
SMILES (Canonical) | COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)COC(=O)C=CC6=CC=C(C=C6)O)O)O)O)O)O |
SMILES (Isomeric) | COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O |
InChI | InChI=1S/C37H38O18/c1-50-22-10-16(5-8-18(22)40)21-11-19(41)27-23(52-21)12-20(42)28(31(27)46)35-36(33(48)29(44)24(13-38)53-35)55-37-34(49)32(47)30(45)25(54-37)14-51-26(43)9-4-15-2-6-17(39)7-3-15/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3/b9-4+/t24-,25-,29-,30-,32+,33+,34-,35+,36-,37+/m1/s1 |
InChI Key | PLLYYRRPIIWFON-GABICUSWSA-N |
Popularity | 0 references in papers |
Molecular Formula | C37H38O18 |
Molecular Weight | 770.70 g/mol |
Exact Mass | 770.20581436 g/mol |
Topological Polar Surface Area (TPSA) | 292.00 Ų |
XlogP | 0.30 |
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 | 99.72% | 91.11% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.10% | 86.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.09% | 89.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.62% | 85.14% |
CHEMBL2581 | P07339 | Cathepsin D | 94.86% | 98.95% |
CHEMBL3194 | P02766 | Transthyretin | 94.48% | 90.71% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.13% | 95.56% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.80% | 96.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.70% | 99.17% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.36% | 94.00% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.50% | 86.92% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 87.63% | 91.49% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.62% | 97.09% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.51% | 95.50% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.98% | 99.15% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.76% | 96.09% |
CHEMBL3401 | O75469 | Pregnane X receptor | 83.53% | 94.73% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.98% | 96.21% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.59% | 91.71% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.44% | 95.89% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.10% | 94.45% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.99% | 92.50% |
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.
Cucumis sativus |
Oryza sativa |
PubChem | 21722001 |
LOTUS | LTS0076293 |
wikiData | Q105211030 |