3-(1,3-Benzodioxol-5-ylmethyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
| Internal ID | 8e587baa-56af-4fe9-a622-60b53e85f4e4 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactone lignans |
| IUPAC Name | 3-(1,3-benzodioxol-5-ylmethyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one |
| SMILES (Canonical) | COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC4=C(C=C3)OCO4)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC4=C(C=C3)OCO4)O |
| InChI | InChI=1S/C20H20O6/c1-23-18-8-12(2-4-16(18)21)6-14-10-24-20(22)15(14)7-13-3-5-17-19(9-13)26-11-25-17/h2-5,8-9,14-15,21H,6-7,10-11H2,1H3 |
| InChI Key | NFAAULYTGYCSKM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20O6 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of 3-(1,3-Benzodioxol-5-ylmethyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-13-benzodioxol-5-ylmethyl-4-4-hydroxy-3-methoxyphenylmethyloxolan-2-one.jpg "2D Structure of 3-(1,3-Benzodioxol-5-ylmethyl)-4-[(4-hydroxy-3-methoxyphenyl)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 | 99.30% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.35% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.17% | 96.77% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.91% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.56% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.02% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 95.48% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.33% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.19% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.99% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.45% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.71% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.66% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.40% | 94.00% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 87.08% | 96.76% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.27% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.72% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.83% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.42% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.25% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.95% | 95.50% |
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.
| Haplophyllum myrtifolium |
| Haplophyllum vulcanicum |
| Piper kwashoense |
| Virola sebifera |
| PubChem | 137796509 |
| LOTUS | LTS0228206 |
| wikiData | Q105178339 |