3-(1,3-Benzodioxol-5-ylmethyl)-4-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one
| Internal ID | aefec94d-3e8a-44b8-b785-852e6b411a4d |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactone lignans |
| IUPAC Name | 3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one |
| SMILES (Canonical) | C1C(C(C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC(=C(C=C4)O)O |
| SMILES (Isomeric) | C1C(C(C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC(=C(C=C4)O)O |
| InChI | InChI=1S/C19H18O6/c20-15-3-1-11(7-16(15)21)5-13-9-23-19(22)14(13)6-12-2-4-17-18(8-12)25-10-24-17/h1-4,7-8,13-14,20-21H,5-6,9-10H2 |
| InChI Key | JJBONXYTPRSQOP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H18O6 |
| Molecular Weight | 342.30 g/mol |
| Exact Mass | 342.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of 3-(1,3-Benzodioxol-5-ylmethyl)-4-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-13-benzodioxol-5-ylmethyl-4-34-dihydroxyphenylmethyloxolan-2-one.jpg "2D Structure of 3-(1,3-Benzodioxol-5-ylmethyl)-4-[(3,4-dihydroxyphenyl)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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.45% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.73% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.76% | 83.82% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.20% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.27% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.39% | 94.80% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.10% | 93.40% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.02% | 92.62% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 89.33% | 96.76% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 87.88% | 91.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.33% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.65% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.65% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.44% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.23% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.15% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.55% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.28% | 91.49% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.15% | 96.95% |
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 |
| Piper kwashoense |
| Taiwania cryptomerioides |
| PubChem | 73099165 |
| LOTUS | LTS0055838 |
| wikiData | Q105129529 |