[1-[3-[2-(1-Hydroxy-4,6,6-trimethyl-7-oxospiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]-2-(2-oxooxolan-3-ylidene)ethyl] acetate
| Internal ID | 549ae139-07d1-4942-8268-cde3210d8d60 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | [1-[3-[2-(1-hydroxy-4,6,6-trimethyl-7-oxospiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]-2-(2-oxooxolan-3-ylidene)ethyl] acetate |
| SMILES (Canonical) | CC(=O)OC(C=C1CCOC1=O)C2C(=C)CCC(C2(C)C)CCC3CCC4(C5(CC(=O)C(O4)(C(O5)(C)C)O)C)OC3 |
| SMILES (Isomeric) | CC(=O)OC(C=C1CCOC1=O)C2C(=C)CCC(C2(C)C)CCC3CCC4(C5(CC(=O)C(O4)(C(O5)(C)C)O)C)OC3 |
| InChI | InChI=1S/C32H46O9/c1-19-8-10-23(28(3,4)26(19)24(39-20(2)33)16-22-13-15-37-27(22)35)11-9-21-12-14-31(38-18-21)30(7)17-25(34)32(36,41-31)29(5,6)40-30/h16,21,23-24,26,36H,1,8-15,17-18H2,2-7H3 |
| InChI Key | CGNKJJBWOWSOJZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H46O9 |
| Molecular Weight | 574.70 g/mol |
| Exact Mass | 574.31418304 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of [1-[3-[2-(1-Hydroxy-4,6,6-trimethyl-7-oxospiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]-2-(2-oxooxolan-3-ylidene)ethyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6c7ec470-8631-11ee-957f-ed8edfb97ef0.jpg "2D Structure of [1-[3-[2-(1-Hydroxy-4,6,6-trimethyl-7-oxospiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]-2-(2-oxooxolan-3-ylidene)ethyl] 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 | 98.72% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.70% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.04% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.10% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.77% | 92.62% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.93% | 92.97% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.67% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.19% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.38% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.02% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.83% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.18% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.65% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.01% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.10% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.84% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.58% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 81.55% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.46% | 99.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.09% | 98.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.49% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.20% | 82.69% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.06% | 98.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163064529 |
| LOTUS | LTS0123795 |
| wikiData | Q103817725 |