[4,6,6-Trimethyl-5-[(2-oxochromen-7-yl)oxymethyl]cyclohex-3-en-1-yl] acetate
| Internal ID | 55da56ed-9d41-4b08-8320-bdd3eb09219b |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | [4,6,6-trimethyl-5-[(2-oxochromen-7-yl)oxymethyl]cyclohex-3-en-1-yl] acetate |
| SMILES (Canonical) | CC1=CCC(C(C1COC2=CC3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C |
| SMILES (Isomeric) | CC1=CCC(C(C1COC2=CC3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C |
| InChI | InChI=1S/C21H24O5/c1-13-5-9-19(25-14(2)22)21(3,4)17(13)12-24-16-8-6-15-7-10-20(23)26-18(15)11-16/h5-8,10-11,17,19H,9,12H2,1-4H3 |
| InChI Key | NIQOIGOWPAPYKM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O5 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of [4,6,6-Trimethyl-5-[(2-oxochromen-7-yl)oxymethyl]cyclohex-3-en-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/466-trimethyl-5-2-oxochromen-7-yloxymethylcyclohex-3-en-1-yl-acetate.jpg "2D Structure of [4,6,6-Trimethyl-5-[(2-oxochromen-7-yl)oxymethyl]cyclohex-3-en-1-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.09% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.56% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.39% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.38% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.03% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.18% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.91% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.35% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.95% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.83% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.76% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.00% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.71% | 89.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 83.45% | 85.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.54% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.05% | 93.04% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.70% | 97.53% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.69% | 92.62% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.58% | 94.42% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.46% | 98.75% |
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.
| Solidago spathulata |
| PubChem | 162902179 |
| LOTUS | LTS0143467 |
| wikiData | Q105179963 |