(3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
| Internal ID | 57b9071c-10d5-4ec5-a43d-a511eafbf742 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactone lignans |
| IUPAC Name | (3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one |
| SMILES (Canonical) | COC1=C(C=C(C=C1)CC2COC(=O)C2=CC3=CC4=C(C=C3)OCO4)OC |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)C[C@H]\2COC(=O)/C2=C/C3=CC4=C(C=C3)OCO4)OC |
| InChI | InChI=1S/C21H20O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,8-10,15H,7,11-12H2,1-2H3/b16-8+/t15-/m0/s1 |
| InChI Key | GVNUFBXIXQNOCF-MDNIKOHYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H20O6 |
| Molecular Weight | 368.40 g/mol |
| Exact Mass | 368.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 3.70 |
| 50816-74-5 |
| FS-8148 |
![2D Structure of (3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3e4r-3-13-benzodioxol-5-ylmethylidene-4-34-dimethoxyphenylmethyloxolan-2-one.jpg "2D Structure of (3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.85% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.21% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.60% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.14% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.07% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 94.02% | 94.80% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 93.09% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.09% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.05% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.84% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.77% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.92% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.69% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.98% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.63% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.41% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.85% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.66% | 96.77% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 83.99% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.94% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.34% | 93.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 81.78% | 92.51% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 80.77% | 92.38% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.63% | 97.50% |
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.
| Philotheca fitzgeraldii |
| Taxus baccata |
| PubChem | 132350840 |
| LOTUS | LTS0146837 |
| wikiData | Q105021460 |