[2-(1,3-Benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-3-yl]methyl acetate
| Internal ID | 68dc5c8d-aff1-48d3-a4e3-b958ff79402f |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,9-epoxylignans |
| IUPAC Name | [2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-3-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(COC1C2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 |
| SMILES (Isomeric) | CC(=O)OCC1C(COC1C2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 |
| InChI | InChI=1S/C22H22O7/c1-13(23)24-10-17-16(6-14-2-4-18-20(7-14)28-11-26-18)9-25-22(17)15-3-5-19-21(8-15)29-12-27-19/h2-5,7-8,16-17,22H,6,9-12H2,1H3 |
| InChI Key | YXTPTAIGIJPTGR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O7 |
| Molecular Weight | 398.40 g/mol |
| Exact Mass | 398.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 72.40 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of [2-(1,3-Benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-3-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2-13-benzodioxol-5-yl-4-13-benzodioxol-5-ylmethyloxolan-3-ylmethyl-acetate.jpg "2D Structure of [2-(1,3-Benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-3-yl]methyl acetate")
| 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 | 97.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.63% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.20% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 96.38% | 94.80% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.22% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.57% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.55% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.76% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.51% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.86% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.73% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.44% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.13% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.83% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.58% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.35% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.95% | 95.56% |
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.
| Chamaecyparis obtusa |
| PubChem | 72744321 |
| LOTUS | LTS0188400 |
| wikiData | Q105368149 |