(E)-3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enoic acid
| Internal ID | 4381131d-c499-4ae1-9b5d-8d6f0e47e783 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxanes > Phenylbenzodioxanes > Phenylbenzo-1,4-dioxanes |
| IUPAC Name | (E)-3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enoic acid |
| SMILES (Canonical) | C1=CC2=C(C=C1C=CC(=O)O)OC(C(O2)C3=CC(=C(C=C3)O)O)CO |
| SMILES (Isomeric) | C1=CC2=C(C=C1/C=C/C(=O)O)O[C@H]([C@@H](O2)C3=CC(=C(C=C3)O)O)CO |
| InChI | InChI=1S/C18H16O7/c19-9-16-18(11-3-4-12(20)13(21)8-11)25-14-5-1-10(2-6-17(22)23)7-15(14)24-16/h1-8,16,18-21H,9H2,(H,22,23)/b6-2+/t16-,18-/m0/s1 |
| InChI Key | FFMAMRFQOOHFDW-SOPWNFQTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H16O7 |
| Molecular Weight | 344.30 g/mol |
| Exact Mass | 344.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 1.80 |
| DTXSID901109236 |
| BDBM50443535 |
| (2E)-3-[(2S,3S)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-3-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2-propenoic acid |
| 777061-45-7 |
![2D Structure of (E)-3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ae1d0c40-8593-11ee-b7ae-a5826475370c.jpg "2D Structure of (E)-3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enoic 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 | 99.37% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.46% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.24% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.25% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 91.22% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.78% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.72% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.84% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.44% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.36% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.53% | 86.92% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.67% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.53% | 99.15% |
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.
| Morinda citrifolia |
| PubChem | 76309919 |
| LOTUS | LTS0092687 |
| wikiData | Q104994550 |