3-[[(2R,3R,4S,5R,6S)-5-[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4-hydroxy-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Internal ID | 25a354fa-3ab9-4b3b-b8b4-4cc1952ba849 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
IUPAC Name | 3-[[(2R,3R,4S,5R,6S)-5-[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4-hydroxy-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
SMILES (Canonical) | C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)COC(=O)CC(=O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)(CO)O |
SMILES (Isomeric) | C1[C@@]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)COC(=O)CC(=O)O)O[C@H]6[C@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)(CO)O |
InChI | InChI=1S/C35H40O23/c36-8-20-25(45)26(46)27(47)32(55-20)57-29-21(9-51-23(44)7-22(42)43)56-33(30(28(29)48)58-34-31(49)35(50,10-37)11-52-34)53-13-4-16(40)24-17(41)6-18(54-19(24)5-13)12-1-2-14(38)15(39)3-12/h1-6,20-21,25-34,36-40,45-50H,7-11H2,(H,42,43)/t20-,21-,25+,26+,27+,28+,29+,30-,31-,32+,33-,34+,35-/m1/s1 |
InChI Key | UAGBVLJNVRPERW-JAZYKXLSSA-N |
Popularity | 0 references in papers |
Molecular Formula | C35H40O23 |
Molecular Weight | 828.70 g/mol |
Exact Mass | 828.19603752 g/mol |
Topological Polar Surface Area (TPSA) | 368.00 Ų |
XlogP | -2.60 |
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 | 99.87% | 91.11% |
CHEMBL220 | P22303 | Acetylcholinesterase | 97.52% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.90% | 89.00% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.80% | 99.15% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.77% | 97.09% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 93.75% | 91.49% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.72% | 94.00% |
CHEMBL2581 | P07339 | Cathepsin D | 93.51% | 98.95% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 92.21% | 95.93% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.01% | 95.56% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 90.35% | 95.83% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.17% | 94.45% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.68% | 97.36% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.64% | 86.92% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 88.30% | 97.53% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.23% | 86.33% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.93% | 94.33% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.68% | 99.23% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.20% | 91.19% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.28% | 95.89% |
CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 84.99% | 80.33% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.44% | 92.50% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.24% | 85.14% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.96% | 96.00% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.55% | 90.71% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.53% | 97.28% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.01% | 99.17% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.99% | 83.00% |
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.
Capsicum annuum |
PubChem | 163085079 |
LOTUS | LTS0156534 |
wikiData | Q105268732 |