[(2S,3S,4R,5R)-2-(acetyloxymethyl)-2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Internal ID | 9da53636-cac7-43d1-b4c6-d08a60a9a52f |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
IUPAC Name | [(2S,3S,4R,5R)-2-(acetyloxymethyl)-2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)OC(=O)C=CC3=CC=C(C=C3)O)COC(=O)C)O)OC(=O)C)OC(=O)C |
SMILES (Isomeric) | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)/C=C/C3=CC=C(C=C3)O)COC(=O)C)O)OC(=O)C)OC(=O)C |
InChI | InChI=1S/C29H36O17/c1-14(31)39-12-21-25(41-16(3)33)26(42-17(4)34)24(38)28(43-21)46-29(13-40-15(2)32)27(23(37)20(11-30)45-29)44-22(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/b10-7+/t20-,21-,23-,24-,25-,26-,27+,28-,29+/m1/s1 |
InChI Key | UULRBMDSYFJFGT-VZOQTWIESA-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. |
![2D Structure of [(2S,3S,4R,5R)-2-(acetyloxymethyl)-2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 2D Structure of [(2S,3S,4R,5R)-2-(acetyloxymethyl)-2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/ac59a500-8643-11ee-bf30-1ff680be3655.jpg)
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 | 98.30% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.86% | 96.09% |
CHEMBL3401 | O75469 | Pregnane X receptor | 93.19% | 94.73% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.50% | 86.33% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.28% | 96.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.85% | 94.45% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 89.49% | 95.93% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.89% | 89.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.09% | 85.14% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.95% | 97.09% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.87% | 94.80% |
CHEMBL2581 | P07339 | Cathepsin D | 85.63% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.61% | 95.56% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.20% | 99.17% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.14% | 89.67% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.83% | 91.19% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.19% | 86.92% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 83.07% | 97.79% |
CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.92% | 85.00% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.18% | 97.28% |
CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.99% | 93.10% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.70% | 94.33% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.52% | 95.89% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.50% | 92.50% |
CHEMBL4208 | P20618 | Proteasome component C5 | 80.27% | 90.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.12% | 95.89% |
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 padus |
PubChem | 21629982 |
LOTUS | LTS0092196 |
wikiData | Q105279434 |