1-[8-Butanoyl-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl acetate
| Internal ID | 90fd2186-e027-4496-bed4-7f8d43a46c43 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins |
| IUPAC Name | 1-[8-butanoyl-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl acetate |
| SMILES (Canonical) | CCCC(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C(CC)OC(=O)C)O)CC=C(C)C)O |
| SMILES (Isomeric) | CCCC(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C(CC)OC(=O)C)O)CC=C(C)C)O |
| InChI | InChI=1S/C23H28O7/c1-6-8-16(25)20-22(28)14(10-9-12(3)4)21(27)19-15(11-18(26)30-23(19)20)17(7-2)29-13(5)24/h9,11,17,27-28H,6-8,10H2,1-5H3 |
| InChI Key | SWZGXMPUJHYEME-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28O7 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of 1-[8-Butanoyl-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1-8-butanoyl-57-dihydroxy-6-3-methylbut-2-enyl-2-oxochromen-4-ylpropyl-acetate.jpg "2D Structure of 1-[8-Butanoyl-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl acetate")
| 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 | 98.65% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.42% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.06% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.46% | 89.34% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 96.12% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.70% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.08% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.35% | 89.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.43% | 95.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.03% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.10% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.06% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.03% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.04% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.84% | 99.23% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.70% | 92.29% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.24% | 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.
| Mammea americana |
| PubChem | 11654594 |
| LOTUS | LTS0180021 |
| wikiData | Q105262993 |