3-[1,3-Benzodioxol-5-yl(hydroxy)methyl]-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
| Internal ID | 6a2f6c97-df36-4a32-a2e6-f6c5fc850535 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactone lignans |
| IUPAC Name | 3-[1,3-benzodioxol-5-yl(hydroxy)methyl]-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one |
| SMILES (Canonical) | C1C(C(C(=O)O1)C(C2=CC3=C(C=C2)OCO3)O)CC4=CC5=C(C=C4)OCO5 |
| SMILES (Isomeric) | C1C(C(C(=O)O1)C(C2=CC3=C(C=C2)OCO3)O)CC4=CC5=C(C=C4)OCO5 |
| InChI | InChI=1S/C20H18O7/c21-19(12-2-4-15-17(7-12)27-10-25-15)18-13(8-23-20(18)22)5-11-1-3-14-16(6-11)26-9-24-14/h1-4,6-7,13,18-19,21H,5,8-10H2 |
| InChI Key | DAYYVCOMHYXEFZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O7 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 83.40 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of 3-[1,3-Benzodioxol-5-yl(hydroxy)methyl]-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-13-benzodioxol-5-ylhydroxymethyl-4-13-benzodioxol-5-ylmethyloxolan-2-one.jpg "2D Structure of 3-[1,3-Benzodioxol-5-yl(hydroxy)methyl]-4-(1,3-benzodioxol-5-ylmethyl)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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.46% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.43% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.23% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.93% | 96.77% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 96.19% | 96.76% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 95.55% | 94.80% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.29% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.14% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.17% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.72% | 93.40% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.91% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.50% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.15% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.07% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.62% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.94% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.58% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.55% | 90.00% |
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.
| Hypoestes purpurea |
| Juniperus chinensis |
| PubChem | 44123719 |
| LOTUS | LTS0081629 |
| wikiData | Q104974138 |