[(1R,3S)-3-[(E)-5-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3-methylpent-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl] acetate
| Internal ID | cf9bbc37-398e-4049-8656-7b242a1134ba |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(1R,3S)-3-[(E)-5-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3-methylpent-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl] acetate |
| SMILES (Canonical) | CC(=CCOC1=C(C=C2C=CC(=O)OC2=C1OC)OC)CCC3C(=C)CCC(C3(C)C)OC(=O)C |
| SMILES (Isomeric) | C/C(=C\COC1=C(C=C2C=CC(=O)OC2=C1OC)OC)/CC[C@H]3C(=C)CC[C@H](C3(C)C)OC(=O)C |
| InChI | InChI=1S/C28H36O7/c1-17(8-11-21-18(2)9-12-23(28(21,4)5)34-19(3)29)14-15-33-26-22(31-6)16-20-10-13-24(30)35-25(20)27(26)32-7/h10,13-14,16,21,23H,2,8-9,11-12,15H2,1,3-7H3/b17-14+/t21-,23+/m0/s1 |
| InChI Key | AKTDQXVHGDYJRE-IWZROUJUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O7 |
| Molecular Weight | 484.60 g/mol |
| Exact Mass | 484.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 80.30 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of [(1R,3S)-3-[(E)-5-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3-methylpent-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/90f29460-8533-11ee-9aaf-95fe2165ee7b.jpg "2D Structure of [(1R,3S)-3-[(E)-5-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3-methylpent-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl] 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 | 99.15% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.65% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.00% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.88% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.77% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.62% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.37% | 95.56% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 88.34% | 95.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.02% | 96.09% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 88.01% | 85.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.99% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.96% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.76% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.33% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.84% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.25% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.58% | 100.00% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 80.18% | 92.38% |
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.
| Achillea pseudopectinata |
| PubChem | 163186295 |
| LOTUS | LTS0094236 |
| wikiData | Q104913847 |