[5-(Acetyloxymethyl)-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
Internal ID | 7d9801c8-2cef-42e1-bba4-475960bb42f9 |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
IUPAC Name | [5-(acetyloxymethyl)-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-3,4-dihydroxyoxolan-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)O)O)COC(=O)C)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)O)O)COC(=O)C)O)OC(=O)C)OC(=O)C |
InChI | InChI=1S/C29H36O17/c1-14(30)39-12-21-25(42-16(3)32)26(43-17(4)33)24(37)28(44-21)46-29(13-41-15(2)31)27(38)23(36)20(45-29)11-40-22(35)10-7-18-5-8-19(34)9-6-18/h5-10,20-21,23-28,34,36-38H,11-13H2,1-4H3 |
InChI Key | TWXLNQHRCVWVAT-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 | -0.90 |
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 | 98.32% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.42% | 96.09% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 95.12% | 91.49% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.56% | 86.33% |
CHEMBL3401 | O75469 | Pregnane X receptor | 93.08% | 94.73% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.67% | 96.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.31% | 89.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 90.98% | 95.93% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 90.38% | 89.67% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.00% | 94.62% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.93% | 94.45% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.32% | 95.56% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.23% | 99.17% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.11% | 97.28% |
CHEMBL2581 | P07339 | Cathepsin D | 82.59% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.58% | 97.09% |
CHEMBL4208 | P20618 | Proteasome component C5 | 81.42% | 90.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.22% | 95.89% |
CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.95% | 85.00% |
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 | 73809289 |
LOTUS | LTS0237966 |
wikiData | Q105266190 |