4-[(2S,3S)-2-(hydroxymethyl)-6-[(2R,3R)-2-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,2-diol
| Internal ID | b0aef82b-5242-4294-8858-19aa1f52283e |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | 4-[(2S,3S)-2-(hydroxymethyl)-6-[(2R,3R)-2-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,2-diol |
| SMILES (Canonical) | C1=CC2=C(C=C1C=CCO)OC(C(O2)CO)C3=CC4=C(C=C3)OC(C(O4)C5=CC(=C(C=C5)O)O)CO |
| SMILES (Isomeric) | C1=CC2=C(C=C1/C=C/CO)O[C@@H]([C@H](O2)CO)C3=CC4=C(C=C3)O[C@H]([C@@H](O4)C5=CC(=C(C=C5)O)O)CO |
| InChI | InChI=1S/C27H26O9/c28-9-1-2-15-3-7-20-22(10-15)35-27(25(14-30)33-20)17-5-8-21-23(12-17)36-26(24(13-29)34-21)16-4-6-18(31)19(32)11-16/h1-8,10-12,24-32H,9,13-14H2/b2-1+/t24-,25+,26-,27+/m0/s1 |
| InChI Key | IKMBURJDYFYECV-ALMQMIPOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H26O9 |
| Molecular Weight | 494.50 g/mol |
| Exact Mass | 494.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 2.20 |
| BDBM50539701 |
![2D Structure of 4-[(2S,3S)-2-(hydroxymethyl)-6-[(2R,3R)-2-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/3bc86e00-8549-11ee-acd1-0ff6da1e77d9.jpg "2D Structure of 4-[(2S,3S)-2-(hydroxymethyl)-6-[(2R,3R)-2-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,2-diol")
| 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 | 99.57% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.77% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.53% | 97.09% |
| CHEMBL3194 | P02766 | Transthyretin | 89.27% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.36% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.92% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.50% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.39% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.81% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.48% | 91.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.31% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.07% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.61% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.51% | 86.92% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.73% | 96.37% |
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.
| Joannesia princeps |
| PubChem | 156015449 |
| LOTUS | LTS0073872 |
| wikiData | Q105114736 |