[(2S,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[(S)-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Internal ID | 362976f4-89d5-480c-9065-3b8a16b34bd4 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
IUPAC Name | [(2S,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[(S)-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)C(OC4C(C(C(C(O4)CO)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)OCCC6=CC(=C(C=C6)O)O)O)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)[C@@H](O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)OC(=O)/C=C\C5=CC(=C(C=C5)O)O)OCCC6=CC(=C(C=C6)O)O)O)O)O)O |
InChI | InChI=1S/C44H52O24/c1-18-31(54)33(56)35(58)42(62-18)66-38-37(60)41(61-13-12-21-4-9-24(48)27(51)16-21)67-40(39(38)64-29(52)10-5-19-2-7-22(46)25(49)14-19)44(68-43-36(59)34(57)32(55)28(17-45)63-43)65-30(53)11-6-20-3-8-23(47)26(50)15-20/h2-11,14-16,18,28,31-51,54-60H,12-13,17H2,1H3/b10-5+,11-6-/t18-,28-,31-,32-,33+,34+,35+,36-,37+,38+,39-,40-,41-,42-,43+,44+/m0/s1 |
InChI Key | ZUGAHUIFXWRTNA-IQLMWCANSA-N |
Popularity | 0 references in papers |
Molecular Formula | C44H52O24 |
Molecular Weight | 964.90 g/mol |
Exact Mass | 964.28485252 g/mol |
Topological Polar Surface Area (TPSA) | 391.00 Ų |
XlogP | -0.70 |
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 | 99.76% | 91.11% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.95% | 86.33% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 96.07% | 91.49% |
CHEMBL2581 | P07339 | Cathepsin D | 95.83% | 98.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.64% | 89.00% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.42% | 96.00% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 95.25% | 86.92% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.60% | 96.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.52% | 99.17% |
CHEMBL3401 | O75469 | Pregnane X receptor | 94.46% | 94.73% |
CHEMBL3194 | P02766 | Transthyretin | 89.56% | 90.71% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.36% | 95.56% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.24% | 97.36% |
CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 85.69% | 96.37% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.78% | 94.45% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.84% | 99.15% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 81.06% | 95.93% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.62% | 96.95% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.62% | 90.71% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.62% | 95.50% |
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.
Echinacea angustifolia |
PubChem | 163191474 |
LOTUS | LTS0262150 |
wikiData | Q105383632 |