[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl 3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
Internal ID | 4605c005-a683-40b2-9a92-a4b90bb182eb |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid 3-O-p-coumaroyl glycosides |
IUPAC Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl 3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate |
SMILES (Canonical) | COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC(=O)C=CC6=CC(=C(C=C6)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)O |
SMILES (Isomeric) | COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C=CC6=CC(=C(C=C6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O |
InChI | InChI=1S/C43H48O24/c1-59-24-9-17(4-6-20(24)47)40-26(12-19-22(61-40)10-18(46)11-23(19)62-41-37(56)34(53)31(50)27(13-44)65-41)64-43-39(58)36(55)33(52)29(67-43)15-60-30(49)7-3-16-2-5-21(48)25(8-16)63-42-38(57)35(54)32(51)28(14-45)66-42/h2-12,27-29,31-39,41-45,50-58H,13-15H2,1H3,(H2-,46,47,48,49)/p+1/t27-,28-,29-,31-,32-,33-,34+,35+,36+,37-,38-,39-,41-,42-,43-/m1/s1 |
InChI Key | MRYLLGRTCPVXBO-CKUBBGCWSA-O |
Popularity | 0 references in papers |
Molecular Formula | C43H49O24+ |
Molecular Weight | 949.80 g/mol |
Exact Mass | 949.26137743 g/mol |
Topological Polar Surface Area (TPSA) | 375.00 Ų |
XlogP | 0.00 |
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 | 99.10% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.88% | 96.09% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.90% | 96.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.81% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.59% | 86.33% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.32% | 99.17% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.72% | 89.62% |
CHEMBL3194 | P02766 | Transthyretin | 91.10% | 90.71% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 90.88% | 91.49% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.43% | 95.56% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.73% | 92.94% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.97% | 99.15% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.40% | 86.92% |
CHEMBL3401 | O75469 | Pregnane X receptor | 85.30% | 94.73% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.11% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 84.69% | 98.95% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.23% | 94.00% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.96% | 95.50% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.80% | 92.62% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.05% | 94.45% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.14% | 85.14% |
CHEMBL3438 | Q05513 | Protein kinase C zeta | 80.81% | 88.48% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.79% | 94.33% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.15% | 97.28% |
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.
Arabidopsis thaliana |
PubChem | 101695775 |
LOTUS | LTS0268926 |
wikiData | Q105171006 |