2-Propenal, 3-[2'-(3,4-dihydroxyphenyl)-2,2',3,3'-tetrahydro-3,3'-bis(hydroxymethyl)[2,6'-bi-1,4-benzodioxin]-7-yl]-
| Internal ID | bac3e243-86b6-480c-ba5e-e093affd9568 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxanes > Phenylbenzodioxanes > Phenylbenzo-1,4-dioxanes |
| IUPAC Name | 3-[3-[2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal |
| SMILES (Canonical) | C1=CC2=C(C=C1C=CC=O)OC(C(O2)CO)C3=CC4=C(C=C3)OC(C(O4)CO)C5=CC(=C(C=C5)O)O |
| SMILES (Isomeric) | C1=CC2=C(C=C1C=CC=O)OC(C(O2)CO)C3=CC4=C(C=C3)OC(C(O4)CO)C5=CC(=C(C=C5)O)O |
| InChI | InChI=1S/C27H24O9/c28-9-1-2-15-3-7-20-22(10-15)36-27(24(13-29)33-20)17-5-8-21-23(12-17)34-25(14-30)26(35-21)16-4-6-18(31)19(32)11-16/h1-12,24-27,29-32H,13-14H2 |
| InChI Key | VDIFGESBHJLSFS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H24O9 |
| Molecular Weight | 492.50 g/mol |
| Exact Mass | 492.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 2.40 |
| 2-Propenal, 3-[2'-(3,4-dihydroxyphenyl)-2,2',3,3'-tetrahydro-3,3'-bis(hydroxymethyl)[2,6'-bi-1,4-benzodioxin]-7-yl]- |
| 77053-44-2 |
![2D Structure of 2-Propenal, 3-[2'-(3,4-dihydroxyphenyl)-2,2',3,3'-tetrahydro-3,3'-bis(hydroxymethyl)[2,6'-bi-1,4-benzodioxin]-7-yl]-](https://plantaedb.com/storage/docs/compounds/2023/11/111496c0-85ce-11ee-b4af-552070c167bc.jpg "2D Structure of 2-Propenal, 3-[2'-(3,4-dihydroxyphenyl)-2,2',3,3'-tetrahydro-3,3'-bis(hydroxymethyl)[2,6'-bi-1,4-benzodioxin]-7-yl]-")
| 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 | 99.46% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.82% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.74% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 90.38% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.97% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.53% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.37% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.14% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.52% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.50% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.47% | 86.92% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.78% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.38% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.18% | 99.17% |
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.
| Phytolacca americana |
| PubChem | 85129747 |
| LOTUS | LTS0218992 |
| wikiData | Q105284190 |