2-Hydroxy-9-[3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-3-en-5-one
| Internal ID | 1c2a3e10-2211-4104-9e82-3c0671cfa95a |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | 2-hydroxy-9-[3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-3-en-5-one |
| SMILES (Canonical) | CC(CCCC1(C(CCC(=CCO)CO1)O)C)C(=O)C=CC(C)(C)O |
| SMILES (Isomeric) | CC(CCCC1(C(CCC(=CCO)CO1)O)C)C(=O)C=CC(C)(C)O |
| InChI | InChI=1S/C20H34O5/c1-15(17(22)9-12-19(2,3)24)6-5-11-20(4)18(23)8-7-16(10-13-21)14-25-20/h9-10,12,15,18,21,23-24H,5-8,11,13-14H2,1-4H3 |
| InChI Key | IOVYOEUUUASOTO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O5 |
| Molecular Weight | 354.50 g/mol |
| Exact Mass | 354.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of 2-Hydroxy-9-[3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-3-en-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-hydroxy-9-3-hydroxy-6-2-hydroxyethylidene-2-methyloxepan-2-yl-26-dimethylnon-3-en-5-one.jpg "2D Structure of 2-Hydroxy-9-[3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-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 | 97.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.05% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.94% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.79% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.51% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.60% | 93.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.10% | 94.66% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.24% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.90% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.86% | 92.88% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.18% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.36% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.23% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.23% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.09% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.21% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.16% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.70% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.62% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.39% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.94% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.59% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.99% | 97.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.20% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.17% | 82.50% |
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 | 53927559 |
| LOTUS | LTS0087169 |
| wikiData | Q105116947 |