[3-(3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
| Internal ID | 6ad39711-5874-40c0-ad86-d9af643a62bc |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | [3-(3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate |
| SMILES (Canonical) | CCC(C)C=C(C)C=CC1=CC2=CC(=O)C(C(C2CO1)OC(=O)C)(C)O |
| SMILES (Isomeric) | CCC(C)C=C(C)C=CC1=CC2=CC(=O)C(C(C2CO1)OC(=O)C)(C)O |
| InChI | InChI=1S/C21H28O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(23)21(5,24)20(26-15(4)22)18(16)12-25-17/h7-11,13,18,20,24H,6,12H2,1-5H3 |
| InChI Key | AYCHHMYWQIVWMV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O5 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of [3-(3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3-35-dimethylhepta-13-dienyl-7-hydroxy-7-methyl-6-oxo-88a-dihydro-1h-isochromen-8-yl-acetate.jpg "2D Structure of [3-(3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.08% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.32% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.91% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.87% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.08% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.78% | 90.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.66% | 94.80% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.25% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.86% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.82% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.89% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.25% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.45% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.24% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.68% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.21% | 96.77% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.72% | 97.28% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.92% | 99.17% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.61% | 85.30% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.62% | 97.47% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.59% | 94.75% |
| CHEMBL268 | P43235 | Cathepsin K | 80.22% | 96.85% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.18% | 89.34% |
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.
| Capsicum annuum |
| PubChem | 78412001 |
| LOTUS | LTS0224311 |
| wikiData | Q105248340 |