[3-Acetyloxy-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
Internal ID | aa8554fb-198b-4bda-88b4-347220a1622a |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
IUPAC Name | [3-acetyloxy-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate |
SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C=CC3=CC=C(C=C3)O)OC(=O)C)O)CO)O)OC(=O)C)OC(=O)C |
SMILES (Isomeric) | CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C=CC3=CC=C(C=C3)O)OC(=O)C)O)CO)O)OC(=O)C)OC(=O)C |
InChI | InChI=1S/C29H36O17/c1-14(31)39-11-20-24(41-15(2)32)26(43-17(4)34)23(37)28(44-20)46-29(13-30)27(38)25(42-16(3)33)21(45-29)12-40-22(36)10-7-18-5-8-19(35)9-6-18/h5-10,20-21,23-28,30,35,37-38H,11-13H2,1-4H3 |
InChI Key | GHWCYGFRVFZILX-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C29H36O17 |
Molecular Weight | 656.60 g/mol |
Exact Mass | 656.19524968 g/mol |
Topological Polar Surface Area (TPSA) | 240.00 Ų |
XlogP | -0.40 |
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 | 98.19% | 91.11% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.03% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.82% | 96.09% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 94.27% | 89.67% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 94.11% | 91.49% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 94.02% | 95.93% |
CHEMBL3401 | O75469 | Pregnane X receptor | 93.81% | 94.73% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.51% | 89.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.60% | 94.45% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.04% | 96.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.15% | 95.56% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.57% | 99.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.67% | 97.09% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.36% | 94.62% |
CHEMBL2581 | P07339 | Cathepsin D | 83.30% | 98.95% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.30% | 86.92% |
CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.96% | 85.00% |
CHEMBL4208 | P20618 | Proteasome component C5 | 80.72% | 90.00% |
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.
Prunus mume |
PubChem | 85307260 |
LOTUS | LTS0066137 |
wikiData | Q105008779 |