4-[(4-Methoxy-1,3-benzodioxol-5-yl)methyl]-3-[2-oxo-1-(3,4,5-trimethoxyphenyl)propyl]oxolan-2-one
| Internal ID | 07aaccf3-a909-45d9-a3a8-9df8c7edecdd |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactone lignans |
| IUPAC Name | 4-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]-3-[2-oxo-1-(3,4,5-trimethoxyphenyl)propyl]oxolan-2-one |
| SMILES (Canonical) | CC(=O)C(C1C(COC1=O)CC2=C(C3=C(C=C2)OCO3)OC)C4=CC(=C(C(=C4)OC)OC)OC |
| SMILES (Isomeric) | CC(=O)C(C1C(COC1=O)CC2=C(C3=C(C=C2)OCO3)OC)C4=CC(=C(C(=C4)OC)OC)OC |
| InChI | InChI=1S/C25H28O9/c1-13(26)20(15-9-18(28-2)23(31-5)19(10-15)29-3)21-16(11-32-25(21)27)8-14-6-7-17-24(22(14)30-4)34-12-33-17/h6-7,9-10,16,20-21H,8,11-12H2,1-5H3 |
| InChI Key | YDOCSDWJMKBBPQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28O9 |
| Molecular Weight | 472.50 g/mol |
| Exact Mass | 472.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 98.80 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of 4-[(4-Methoxy-1,3-benzodioxol-5-yl)methyl]-3-[2-oxo-1-(3,4,5-trimethoxyphenyl)propyl]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-4-methoxy-13-benzodioxol-5-ylmethyl-3-2-oxo-1-345-trimethoxyphenylpropyloxolan-2-one.jpg "2D Structure of 4-[(4-Methoxy-1,3-benzodioxol-5-yl)methyl]-3-[2-oxo-1-(3,4,5-trimethoxyphenyl)propyl]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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.47% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.34% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.81% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.03% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.96% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.10% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.35% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.12% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.26% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.19% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.60% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.91% | 94.80% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 87.34% | 96.76% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.57% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.52% | 96.77% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 86.39% | 82.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.68% | 90.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.84% | 89.50% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.58% | 89.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.40% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.84% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.27% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.67% | 91.19% |
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.
| Juniperus sabina |
| PubChem | 163081334 |
| LOTUS | LTS0022823 |
| wikiData | Q105346864 |