[(2E)-2-[(6S,7R)-6-hydroxy-7-[(E,4S)-8-hydroxy-4,8-dimethyl-5-oxonon-6-enyl]-7-methyloxepan-3-ylidene]ethyl] acetate
| Internal ID | c0da1929-edd6-4639-b2a1-220070c83108 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | [(2E)-2-[(6S,7R)-6-hydroxy-7-[(E,4S)-8-hydroxy-4,8-dimethyl-5-oxonon-6-enyl]-7-methyloxepan-3-ylidene]ethyl] acetate |
| SMILES (Canonical) | CC(CCCC1(C(CCC(=CCOC(=O)C)CO1)O)C)C(=O)C=CC(C)(C)O |
| SMILES (Isomeric) | C[C@@H](CCC[C@@]1([C@H](CC/C(=C\COC(=O)C)/CO1)O)C)C(=O)/C=C/C(C)(C)O |
| InChI | InChI=1S/C22H36O6/c1-16(19(24)10-13-21(3,4)26)7-6-12-22(5)20(25)9-8-18(15-28-22)11-14-27-17(2)23/h10-11,13,16,20,25-26H,6-9,12,14-15H2,1-5H3/b13-10+,18-11+/t16-,20-,22+/m0/s1 |
| InChI Key | VZSXVXIRSOUARL-KYZOFSQFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O6 |
| Molecular Weight | 396.50 g/mol |
| Exact Mass | 396.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of [(2E)-2-[(6S,7R)-6-hydroxy-7-[(E,4S)-8-hydroxy-4,8-dimethyl-5-oxonon-6-enyl]-7-methyloxepan-3-ylidene]ethyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ffd0d5f0-85bf-11ee-b11e-5fd4e1f390e8.jpg "2D Structure of [(2E)-2-[(6S,7R)-6-hydroxy-7-[(E,4S)-8-hydroxy-4,8-dimethyl-5-oxonon-6-enyl]-7-methyloxepan-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.15% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.55% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.78% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.39% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.27% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.25% | 95.89% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.21% | 94.66% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.73% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.61% | 93.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.13% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.13% | 91.19% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.27% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.92% | 99.17% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.76% | 82.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.63% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.13% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.32% | 95.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.94% | 85.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.84% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.89% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.62% | 89.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.94% | 92.95% |
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 | 163075762 |
| LOTUS | LTS0112091 |
| wikiData | Q105299958 |