[8-(3-Acetyloxyprop-1-en-2-yl)-11-methyl-14-oxabicyclo[11.2.1]hexadeca-1(15),4,10,13(16)-tetraen-5-yl]methyl butanoate
| Internal ID | 6ad5b1f0-531a-41e4-ae4f-8d80d6984dc9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [8-(3-acetyloxyprop-1-en-2-yl)-11-methyl-14-oxabicyclo[11.2.1]hexadeca-1(15),4,10,13(16)-tetraen-5-yl]methyl butanoate |
| SMILES (Canonical) | CCCC(=O)OCC1=CCCC2=COC(=C2)CC(=CCC(CC1)C(=C)COC(=O)C)C |
| SMILES (Isomeric) | CCCC(=O)OCC1=CCCC2=COC(=C2)CC(=CCC(CC1)C(=C)COC(=O)C)C |
| InChI | InChI=1S/C26H36O5/c1-5-7-26(28)31-17-22-8-6-9-23-15-25(30-18-23)14-19(2)10-12-24(13-11-22)20(3)16-29-21(4)27/h8,10,15,18,24H,3,5-7,9,11-14,16-17H2,1-2,4H3 |
| InChI Key | BGVIOMRWMNDQCQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O5 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 65.70 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of [8-(3-Acetyloxyprop-1-en-2-yl)-11-methyl-14-oxabicyclo[11.2.1]hexadeca-1(15),4,10,13(16)-tetraen-5-yl]methyl butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/7927fe40-8590-11ee-842d-11d9a70181af.jpg "2D Structure of [8-(3-Acetyloxyprop-1-en-2-yl)-11-methyl-14-oxabicyclo[11.2.1]hexadeca-1(15),4,10,13(16)-tetraen-5-yl]methyl butanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.60% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.23% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.55% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.66% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.93% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.95% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.09% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.05% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.02% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.58% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.90% | 92.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.20% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.95% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.36% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 81.97% | 89.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.06% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.83% | 94.73% |
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.
| Aster brevis |
| PubChem | 162900799 |
| LOTUS | LTS0086700 |
| wikiData | Q104935753 |