(2R,3R)-2,3-bis[[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid
Internal ID | 04d16da3-c3e1-4b40-bddb-31909dcb7cf8 |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
IUPAC Name | (2R,3R)-2,3-bis[[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid |
SMILES (Canonical) | C1=CC(=C(C=C1C=CC(=O)OC(C(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)C(=O)O)O)O |
SMILES (Isomeric) | C1=CC(=C(C=C1/C=C\C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C\C2=CC(=C(C=C2)O)O)C(=O)O)O)O |
InChI | InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3-,8-4-/t19-,20-/m1/s1 |
InChI Key | YDDGKXBLOXEEMN-JJEVQXEWSA-N |
Popularity | 0 references in papers |
Molecular Formula | C22H18O12 |
Molecular Weight | 474.40 g/mol |
Exact Mass | 474.07982601 g/mol |
Topological Polar Surface Area (TPSA) | 208.00 Ų |
XlogP | 2.00 |
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 |
---|---|---|---|---|---|
CHEMBL4096 | P04637 | Cellular tumor antigen p53 |
6.3 nM |
Potency |
via Super-PRED
|
CHEMBL1075138 | Q9NUW8 | Tyrosyl-DNA phosphodiesterase 1 |
794.3 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.08% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 96.20% | 91.49% |
CHEMBL3194 | P02766 | Transthyretin | 95.03% | 90.71% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.33% | 86.33% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.78% | 96.00% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.37% | 99.15% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.90% | 95.56% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.94% | 94.45% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.11% | 99.17% |
CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.84% | 80.78% |
CHEMBL2581 | P07339 | Cathepsin D | 83.57% | 98.95% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.63% | 94.62% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.87% | 89.00% |
CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.80% | 97.53% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.79% | 96.09% |
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.
Callisia fragrans |
PubChem | 163186059 |
LOTUS | LTS0177591 |
wikiData | Q105346684 |