3-[(3,4-Dihydroxy-5-methoxyphenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
| Internal ID | a08c901f-fff6-4351-b624-f13745a09f10 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactone lignans |
| IUPAC Name | 3-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)O)CC2C(COC2=O)CC3=CC4=C(C(=C3)OC)OCO4 |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)O)CC2C(COC2=O)CC3=CC4=C(C(=C3)OC)OCO4 |
| InChI | InChI=1S/C21H22O8/c1-25-16-6-12(5-15(22)19(16)23)4-14-13(9-27-21(14)24)3-11-7-17(26-2)20-18(8-11)28-10-29-20/h5-8,13-14,22-23H,3-4,9-10H2,1-2H3 |
| InChI Key | LGXHPTUKHKWYCU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O8 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of 3-[(3,4-Dihydroxy-5-methoxyphenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-34-dihydroxy-5-methoxyphenylmethyl-4-7-methoxy-13-benzodioxol-5-ylmethyloxolan-2-one.jpg "2D Structure of 3-[(3,4-Dihydroxy-5-methoxyphenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)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 | 99.50% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.67% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.42% | 83.82% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 96.67% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.22% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.49% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.21% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.11% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.01% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.44% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.56% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.52% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.33% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.17% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.00% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.65% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.89% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.85% | 90.71% |
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.
| Peperomia heyneana |
| PubChem | 73033722 |
| LOTUS | LTS0208531 |
| wikiData | Q105151619 |