[2-Cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 4-hydroxy-3-methoxybenzoate
| Internal ID | 5ba552d6-614c-4783-b51b-f7df8bb4e2ce |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 4-hydroxy-3-methoxybenzoate |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C(=O)OCC(=CCOC2C(C(C(C(O2)CO)O)O)O)C#N)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C(=O)OCC(=CCOC2C(C(C(C(O2)CO)O)O)O)C#N)O |
| InChI | InChI=1S/C19H23NO10/c1-27-13-6-11(2-3-12(13)22)18(26)29-9-10(7-20)4-5-28-19-17(25)16(24)15(23)14(8-21)30-19/h2-4,6,14-17,19,21-25H,5,8-9H2,1H3 |
| InChI Key | UWNLOPFIHDWHDR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H23NO10 |
| Molecular Weight | 425.40 g/mol |
| Exact Mass | 425.13219593 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | -1.10 |
| There are no found synonyms. |
![2D Structure of [2-Cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 4-hydroxy-3-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/2-cyano-4-345-trihydroxy-6-hydroxymethyloxan-2-yloxybut-2-enyl-4-hydroxy-3-methoxybenzoate.jpg "2D Structure of [2-Cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 4-hydroxy-3-methoxybenzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.48% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.48% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.36% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.85% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 93.93% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.41% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.34% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.86% | 98.75% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.57% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.05% | 90.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.74% | 95.83% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.13% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.91% | 96.90% |
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.
| Ribes rubrum |
| PubChem | 123158928 |
| LOTUS | LTS0079952 |
| wikiData | Q105280457 |