9-[3-Hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,3,6-trimethylnon-3-en-5-one
| Internal ID | a83dcb46-0e54-4199-97ec-08962862259d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 9-[3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,3,6-trimethylnon-3-en-5-one |
| SMILES (Canonical) | CC(C)C(=CC(=O)C(C)CCCC1(C(CCC(=CCO)CO1)O)C)C |
| SMILES (Isomeric) | CC(C)C(=CC(=O)C(C)CCCC1(C(CCC(=CCO)CO1)O)C)C |
| InChI | InChI=1S/C21H36O4/c1-15(2)17(4)13-19(23)16(3)7-6-11-21(5)20(24)9-8-18(10-12-22)14-25-21/h10,13,15-16,20,22,24H,6-9,11-12,14H2,1-5H3 |
| InChI Key | CFWFJIRDZVFKJB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H36O4 |
| Molecular Weight | 352.50 g/mol |
| Exact Mass | 352.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of 9-[3-Hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,3,6-trimethylnon-3-en-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/9-3-hydroxy-6-2-hydroxyethylidene-2-methyloxepan-2-yl-236-trimethylnon-3-en-5-one.jpg "2D Structure of 9-[3-Hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,3,6-trimethylnon-3-en-5-one")
| 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 | 98.40% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.31% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.69% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.37% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.48% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.89% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.84% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.89% | 96.47% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.60% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.53% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.99% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.17% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.48% | 97.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.17% | 94.66% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.30% | 98.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.18% | 92.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.75% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.49% | 99.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.28% | 98.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.05% | 95.89% |
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.
| Montanoa tomentosa |
| PubChem | 573913 |
| LOTUS | LTS0229793 |
| wikiData | Q104957094 |