(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)-2-(2-methylbut-3-en-2-yl)propane-1,3-dione
| Internal ID | 737c35a4-5982-4baa-b9a1-a5c17a495963 |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > Retro-dihydrochalcones |
| IUPAC Name | (2S)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)-2-(2-methylbut-3-en-2-yl)propane-1,3-dione |
| SMILES (Canonical) | CC(C)(C=C)C(C(=O)C1=CC2=C(C=C1)OCO2)C(=O)C3=C(C4=C(C=C3)OC=C4)OC |
| SMILES (Isomeric) | CC(C)(C=C)[C@@H](C(=O)C1=CC2=C(C=C1)OCO2)C(=O)C3=C(C4=C(C=C3)OC=C4)OC |
| InChI | InChI=1S/C24H22O6/c1-5-24(2,3)20(21(25)14-6-8-18-19(12-14)30-13-29-18)22(26)16-7-9-17-15(10-11-28-17)23(16)27-4/h5-12,20H,1,13H2,2-4H3/t20-/m0/s1 |
| InChI Key | IKUMCQHFKAGEPC-FQEVSTJZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H22O6 |
| Molecular Weight | 406.40 g/mol |
| Exact Mass | 406.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 75.00 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.00% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.92% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.23% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.69% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.58% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.08% | 94.80% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.50% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.05% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.58% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.30% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.51% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.82% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.69% | 92.62% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 84.95% | 80.96% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.94% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.90% | 90.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.40% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.90% | 96.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.39% | 89.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.34% | 96.09% |
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.
| Lonchocarpus heptaphyllus |
| PubChem | 162956743 |
| LOTUS | LTS0061390 |
| wikiData | Q105114948 |