6-[3-[1-Carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
| Internal ID | a4668469-1414-46c0-949f-61469f8e7016 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxanes > Phenylbenzodioxanes > Phenylbenzo-1,4-dioxanes |
| IUPAC Name | 6-[3-[1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H24O12/c1-37-21-11-15(2-6-18(21)30)12-23(27(33)34)38-24(32)9-4-14-3-8-20-22(10-14)40-26(28(35)36)25(39-20)16-5-7-17(29)19(31)13-16/h2-11,13,23,25-26,29-31H,12H2,1H3,(H,33,34)(H,35,36) |
| InChI Key | WBCYJTQLKQPOTQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H24O12 |
| Molecular Weight | 552.50 g/mol |
| Exact Mass | 552.12677620 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of 6-[3-[1-Carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/694ea1d0-855b-11ee-bb7e-a96f22e371dc.jpg "2D Structure of 6-[3-[1-Carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.26% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.58% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.73% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.49% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.12% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 94.87% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.28% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.76% | 85.14% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.46% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.56% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.14% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.30% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.14% | 83.82% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.51% | 89.50% |
| CHEMBL3194 | P02766 | Transthyretin | 84.31% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.28% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.19% | 90.20% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.44% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.09% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.54% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.09% | 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.
| Clinopodium chinense |
| PubChem | 74975950 |
| LOTUS | LTS0181398 |
| wikiData | Q105300657 |