3-acetyl-4,5-dimethyl-6,7-dihydro-5H-benzo[f][1]benzofuran-8-one
| Internal ID | 17a44383-22a7-417a-ad81-f90d1157447b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | 3-acetyl-4,5-dimethyl-6,7-dihydro-5H-benzo[f][1]benzofuran-8-one |
| SMILES (Canonical) | CC1CCC(=O)C2=CC3=C(C(=C12)C)C(=CO3)C(=O)C |
| SMILES (Isomeric) | CC1CCC(=O)C2=CC3=C(C(=C12)C)C(=CO3)C(=O)C |
| InChI | InChI=1S/C16H16O3/c1-8-4-5-13(18)11-6-14-16(9(2)15(8)11)12(7-19-14)10(3)17/h6-8H,4-5H2,1-3H3 |
| InChI Key | DZLWJDBWHOBDIY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H16O3 |
| Molecular Weight | 256.30 g/mol |
| Exact Mass | 256.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 47.30 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of 3-acetyl-4,5-dimethyl-6,7-dihydro-5H-benzo[f][1]benzofuran-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-acetyl-45-dimethyl-67-dihydro-5h-benzof1benzofuran-8-one.jpg "2D Structure of 3-acetyl-4,5-dimethyl-6,7-dihydro-5H-benzo[f][1]benzofuran-8-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 | 97.17% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.86% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.06% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.57% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.46% | 95.56% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 88.98% | 92.51% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.38% | 90.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.17% | 96.21% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.77% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.73% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.61% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.43% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.93% | 93.04% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.47% | 93.65% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.28% | 97.25% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.12% | 96.00% |
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.
| Buddleja crispa |
| PubChem | 162876939 |
| LOTUS | LTS0072034 |
| wikiData | Q104991874 |