[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Internal ID | 85b9e32d-dd95-40b5-a6ba-0a3a870d075e |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
IUPAC Name | [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
SMILES (Canonical) | COC1=C(C=CC(=C1)C=CC(=O)OCC2(COC(C2O)OC3C(C(C(OC3OC4=CC(=C5C(=C4)OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)CO)O)O)O)O |
SMILES (Isomeric) | COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@]2(CO[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=CC(=C5C(=C4)OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)CO)O)O)O)O |
InChI | InChI=1S/C36H36O18/c1-48-25-8-16(2-5-20(25)39)3-7-28(43)49-14-36(47)15-50-35(33(36)46)54-32-31(45)30(44)27(13-37)53-34(32)51-18-10-22(41)29-23(42)12-24(52-26(29)11-18)17-4-6-19(38)21(40)9-17/h2-12,27,30-35,37-41,44-47H,13-15H2,1H3/b7-3+/t27-,30-,31+,32-,33+,34-,35+,36-/m1/s1 |
InChI Key | SFWRXHMXWXVZPF-ORMDVPAZSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C36H36O18 |
Molecular Weight | 756.70 g/mol |
Exact Mass | 756.19016430 g/mol |
Topological Polar Surface Area (TPSA) | 281.00 Ų |
XlogP | 1.00 |
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 | 99.91% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.74% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.23% | 86.33% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 97.71% | 91.49% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.06% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.44% | 97.09% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.23% | 96.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.79% | 95.56% |
CHEMBL3194 | P02766 | Transthyretin | 94.28% | 90.71% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 93.04% | 97.28% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.97% | 96.09% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.60% | 94.00% |
CHEMBL2581 | P07339 | Cathepsin D | 88.94% | 98.95% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.45% | 97.36% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.37% | 95.89% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.06% | 99.15% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.46% | 94.33% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.26% | 92.94% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.35% | 90.71% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.34% | 95.78% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.51% | 86.92% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.35% | 99.17% |
CHEMBL4208 | P20618 | Proteasome component C5 | 83.02% | 90.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.04% | 91.19% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.34% | 95.50% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.87% | 97.14% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.64% | 99.23% |
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.
Apium graveolens |
PubChem | 46882562 |
LOTUS | LTS0003973 |
wikiData | Q105252105 |