[2-[[6-[5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
Internal ID | 8b112641-0041-45c9-8e31-0f0d33620378 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
IUPAC Name | [2-[[6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate |
SMILES (Canonical) | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)OC(=O)C=CC6=CC=C(C=C6)O)O)O)OC7C(C(CO7)(CO)O)O)O |
SMILES (Isomeric) | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)OC(=O)C=CC6=CC=C(C=C6)O)O)O)OC7C(C(CO7)(CO)O)O)O |
InChI | InChI=1S/C43H48O24/c1-58-22-11-18(6-9-20(22)47)34-36(31(53)27-23(62-34)12-21(48)35(59-2)30(27)52)66-41-38(67-42-39(56)43(57,15-45)16-61-42)33(55)29(51)25(64-41)14-60-40-37(32(54)28(50)24(13-44)63-40)65-26(49)10-5-17-3-7-19(46)8-4-17/h3-12,24-25,28-29,32-33,37-42,44-48,50-52,54-57H,13-16H2,1-2H3 |
InChI Key | CRMQLXUPYMVANT-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C43H48O24 |
Molecular Weight | 948.80 g/mol |
Exact Mass | 948.25355239 g/mol |
Topological Polar Surface Area (TPSA) | 369.00 Ų |
XlogP | -0.40 |
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 | 99.88% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 99.13% | 89.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.02% | 94.45% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.82% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.86% | 95.56% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.57% | 96.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.91% | 97.09% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.64% | 96.09% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.74% | 94.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 90.59% | 94.33% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.24% | 99.17% |
CHEMBL2581 | P07339 | Cathepsin D | 89.85% | 98.95% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.29% | 86.92% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 88.59% | 95.93% |
CHEMBL3194 | P02766 | Transthyretin | 88.11% | 90.71% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.48% | 99.15% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.17% | 97.28% |
CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 85.98% | 97.03% |
CHEMBL4208 | P20618 | Proteasome component C5 | 85.70% | 90.00% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 84.92% | 98.35% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.41% | 99.23% |
CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.35% | 80.78% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.07% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.24% | 100.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.98% | 92.94% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.89% | 91.19% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.76% | 95.83% |
CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.32% | 95.53% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.54% | 95.89% |
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.
Spinacia oleracea |
PubChem | 162872727 |
LOTUS | LTS0245645 |
wikiData | Q104968596 |