Spinacetin 3-O-glucosyl-(1->6)-[apiosyl(1->2)]-glucoside
Internal ID | 86715fde-5090-4301-9e25-86cc27330323 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
IUPAC Name | 3-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one |
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)O)O)O)OC6C(C(CO6)(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)O)O)O)OC6C(C(CO6)(CO)O)O)O |
InChI | InChI=1S/C34H42O22/c1-48-14-5-11(3-4-12(14)37)26-28(22(42)18-15(52-26)6-13(38)27(49-2)21(18)41)55-32-29(56-33-30(46)34(47,9-36)10-51-33)24(44)20(40)17(54-32)8-50-31-25(45)23(43)19(39)16(7-35)53-31/h3-6,16-17,19-20,23-25,29-33,35-41,43-47H,7-10H2,1-2H3 |
InChI Key | NVYWCFHFPXGDKS-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C34H42O22 |
Molecular Weight | 802.70 g/mol |
Exact Mass | 802.21677296 g/mol |
Topological Polar Surface Area (TPSA) | 343.00 Ų |
XlogP | -2.70 |
DTXSID301341612 |
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 | 99.81% | 91.11% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 98.40% | 94.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.80% | 89.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.13% | 94.45% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.63% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.46% | 95.56% |
CHEMBL2581 | P07339 | Cathepsin D | 92.53% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.35% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.19% | 97.09% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.19% | 99.15% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.61% | 96.00% |
CHEMBL220 | P22303 | Acetylcholinesterase | 88.55% | 94.45% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.28% | 94.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.23% | 95.89% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.37% | 86.92% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.14% | 85.14% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.93% | 95.83% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.00% | 92.94% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.87% | 99.23% |
CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 82.81% | 95.53% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.10% | 100.00% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.86% | 96.90% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.65% | 99.17% |
CHEMBL4208 | P20618 | Proteasome component C5 | 81.60% | 90.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.26% | 97.14% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.46% | 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.
Spinacia oleracea |
PubChem | 74191751 |
LOTUS | LTS0206911 |
wikiData | Q105186486 |