(1S,2S,3S,4R,5S,7R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,4-dihydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
| Internal ID | 04f9b656-3745-4db3-a269-73fccc9a4731 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | (1S,2S,3S,4R,5S,7R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,4-dihydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid |
| SMILES (Canonical) | C1=CC(=C(C=C1C=CC(=O)OC2C(C3C(OC(C2O)(O3)C(=O)O)CO)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1/C=C/C(=O)O[C@H]2[C@H]([C@H]3[C@H](O[C@@]([C@@H]2O)(O3)C(=O)O)CO)O)O)O |
| InChI | InChI=1S/C17H18O11/c18-6-10-13-12(22)14(15(23)17(27-10,28-13)16(24)25)26-11(21)4-2-7-1-3-8(19)9(20)5-7/h1-5,10,12-15,18-20,22-23H,6H2,(H,24,25)/b4-2+/t10-,12+,13-,14+,15-,17+/m1/s1 |
| InChI Key | LVYGKNMXICZSSF-YVJSKZNASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H18O11 |
| Molecular Weight | 398.30 g/mol |
| Exact Mass | 398.08491139 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | -0.90 |
| There are no found synonyms. |
![2D Structure of (1S,2S,3S,4R,5S,7R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,4-dihydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e1ae9730-859b-11ee-8cc5-2dbdd1d3c59e.jpg "2D Structure of (1S,2S,3S,4R,5S,7R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,4-dihydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid")
| 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 | 99.69% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.32% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.42% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 92.85% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.76% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.93% | 94.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.18% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.67% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.76% | 89.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.66% | 94.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.11% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.80% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.72% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.66% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.32% | 99.15% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.71% | 91.19% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.47% | 80.78% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.73% | 94.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.42% | 97.09% |
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.
| Smallanthus sonchifolius |
| PubChem | 21580074 |
| LOTUS | LTS0216044 |
| wikiData | Q105158131 |