[2-Acetyloxy-5-[2-(2-hydroxyoxolan-3-yl)ethyl]-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylbut-2-enoate
| Internal ID | 03cbb9e9-0820-458e-bb35-2ff3347f1373 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | [2-acetyloxy-5-[2-(2-hydroxyoxolan-3-yl)ethyl]-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C23C(CC(O1)CC24CO4)C(C(CC3OC(=O)C)C)(C)CCC5CCOC5O |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1C23C(CC(O1)CC24CO4)C(C(CC3OC(=O)C)C)(C)CCC5CCOC5O |
| InChI | InChI=1S/C27H40O8/c1-6-15(2)22(29)35-24-27-20(12-19(34-24)13-26(27)14-32-26)25(5,9-7-18-8-10-31-23(18)30)16(3)11-21(27)33-17(4)28/h6,16,18-21,23-24,30H,7-14H2,1-5H3 |
| InChI Key | RCMIEMHQDSMCOM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O8 |
| Molecular Weight | 492.60 g/mol |
| Exact Mass | 492.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of [2-Acetyloxy-5-[2-(2-hydroxyoxolan-3-yl)ethyl]-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/20250f70-87ad-11ee-a972-5971ce557aec.jpg "2D Structure of [2-Acetyloxy-5-[2-(2-hydroxyoxolan-3-yl)ethyl]-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylbut-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.85% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.15% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.40% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.09% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.93% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.01% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.82% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.82% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.42% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.60% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.48% | 95.50% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.17% | 97.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.61% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.36% | 86.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.58% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.86% | 99.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.61% | 89.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.66% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.34% | 97.25% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.40% | 97.28% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.18% | 96.77% |
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.
| Scutellaria columnae |
| Scutellaria galericulata |
| PubChem | 163036549 |
| LOTUS | LTS0063867 |
| wikiData | Q105233802 |