Caleprunin B
| Internal ID | 4b5084f2-5ecc-4c6e-b2f4-bb946fa094e6 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 1-(5,6-dimethoxy-1-benzofuran-2-yl)ethanone |
| SMILES (Canonical) | CC(=O)C1=CC2=CC(=C(C=C2O1)OC)OC |
| SMILES (Isomeric) | CC(=O)C1=CC2=CC(=C(C=C2O1)OC)OC |
| InChI | InChI=1S/C12H12O4/c1-7(13)9-4-8-5-11(14-2)12(15-3)6-10(8)16-9/h4-6H,1-3H3 |
| InChI Key | PBFSOUHYSIPPGH-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C12H12O4 |
| Molecular Weight | 220.22 g/mol |
| Exact Mass | 220.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 48.70 Ų |
| XlogP | 2.30 |
| Caleprunin B |
| 17249-61-5 |
| 2-Acetyl-5,6-dimethoxybenzofuran |
| Ketone, 5,6-dimethoxy-2-benzofuranyl methyl |
| 1-(5,6-dimethoxy-1-benzofuran-2-yl)ethanone |
| SCHEMBL16492619 |
| DTXSID20169320 |
| PBFSOUHYSIPPGH-UHFFFAOYSA-N |
| AKOS040761719 |
| HY-119901 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.85% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.65% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.94% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.85% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.13% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.36% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.48% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.41% | 90.20% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.71% | 92.94% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.15% | 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.
| Ageratina sternbergiana |
| Calea mediterranea |
| Calea prunifolia |
| Ligularia nanchuanica |
| Ligularia odontomanes |
| Ligularia przewalskii |
| Ligularia veitchiana |
| PubChem | 176913 |
| LOTUS | LTS0127575 |
| wikiData | Q83038982 |