[2-[[5-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Internal ID | 1c59351d-6943-4a1d-911a-e2c4da7524b2 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
IUPAC Name | [2-[[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
SMILES (Canonical) | COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(OC2OCC3C(C(C(C(O3)OC4=C(OC5=C(C4=O)C(=C(C(=C5)O)OC)O)C6=CC(=C(C=C6)O)O)OC7C(C(CO7)(CO)O)O)O)O)CO)O)O)O |
SMILES (Isomeric) | COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(OC2OCC3C(C(C(C(O3)OC4=C(OC5=C(C4=O)C(=C(C(=C5)O)OC)O)C6=CC(=C(C=C6)O)O)OC7C(C(CO7)(CO)O)O)O)O)CO)O)O)O |
InChI | InChI=1S/C43H48O25/c1-59-22-9-16(3-6-19(22)47)4-8-26(50)66-37-32(55)28(51)24(12-44)64-40(37)61-13-25-29(52)33(56)38(68-42-39(57)43(58,14-45)15-62-42)41(65-25)67-36-31(54)27-23(11-21(49)35(60-2)30(27)53)63-34(36)17-5-7-18(46)20(48)10-17/h3-11,24-25,28-29,32-33,37-42,44-49,51-53,55-58H,12-15H2,1-2H3 |
InChI Key | VSMDAOFJZBLZOB-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C43H48O25 |
Molecular Weight | 964.80 g/mol |
Exact Mass | 964.24846701 g/mol |
Topological Polar Surface Area (TPSA) | 389.00 Ų |
XlogP | -0.80 |
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 | 99.96% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 99.28% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.02% | 86.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.97% | 94.45% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.38% | 96.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.86% | 95.56% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.59% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.43% | 97.09% |
CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 91.99% | 80.78% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 90.65% | 95.93% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 90.37% | 94.33% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.21% | 94.00% |
CHEMBL2581 | P07339 | Cathepsin D | 88.53% | 98.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.71% | 99.17% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.62% | 86.92% |
CHEMBL3194 | P02766 | Transthyretin | 86.47% | 90.71% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.88% | 99.15% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 85.44% | 91.49% |
CHEMBL4208 | P20618 | Proteasome component C5 | 85.20% | 90.00% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.75% | 97.28% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.65% | 99.23% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.20% | 100.00% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.34% | 95.83% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.71% | 95.89% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.52% | 92.94% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.95% | 92.62% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.68% | 91.19% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.62% | 92.98% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.21% | 91.03% |
CHEMBL3401 | O75469 | Pregnane X receptor | 80.49% | 94.73% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.43% | 96.90% |
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 | 74978502 |
LOTUS | LTS0076211 |
wikiData | Q105292344 |