(2E,3R)-2-(1,3-benzodioxol-5-ylmethylidene)-3-[(3,4-dimethoxyphenyl)methyl]butane-1,4-diol
| Internal ID | 333863bd-f261-4860-8a58-d1b78f6bccc8 |
| Taxonomy | Lignans, neolignans and related compounds > Dibenzylbutane lignans > Dibenzylbutanediol lignans |
| IUPAC Name | (2E,3R)-2-(1,3-benzodioxol-5-ylmethylidene)-3-[(3,4-dimethoxyphenyl)methyl]butane-1,4-diol |
| SMILES (Canonical) | COC1=C(C=C(C=C1)CC(CO)C(=CC2=CC3=C(C=C2)OCO3)CO)OC |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)C[C@@H](CO)/C(=C\C2=CC3=C(C=C2)OCO3)/CO)OC |
| InChI | InChI=1S/C21H24O6/c1-24-18-5-3-14(9-20(18)25-2)7-16(11-22)17(12-23)8-15-4-6-19-21(10-15)27-13-26-19/h3-6,8-10,16,22-23H,7,11-13H2,1-2H3/b17-8-/t16-/m0/s1 |
| InChI Key | XUDZYVQTZDTQGU-PDEJURLFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O6 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 77.40 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of (2E,3R)-2-(1,3-benzodioxol-5-ylmethylidene)-3-[(3,4-dimethoxyphenyl)methyl]butane-1,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/2e3r-2-13-benzodioxol-5-ylmethylidene-3-34-dimethoxyphenylmethylbutane-14-diol.jpg "2D Structure of (2E,3R)-2-(1,3-benzodioxol-5-ylmethylidene)-3-[(3,4-dimethoxyphenyl)methyl]butane-1,4-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.04% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.71% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.80% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.98% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.54% | 99.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.19% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.14% | 91.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.45% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.50% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.01% | 90.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.75% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.44% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.39% | 89.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.13% | 98.75% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.72% | 89.50% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.24% | 90.20% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 83.96% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.37% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.32% | 95.89% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 82.32% | 82.67% |
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.
| Taxus baccata |
| PubChem | 163193951 |
| LOTUS | LTS0148967 |
| wikiData | Q105342157 |