(4-Hydroxy-1-methyl-2-oxocyclohexyl) 2-[1-(5,6-dimethylheptan-2-yl)-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate
| Internal ID | 448bcbab-a0f4-4aa2-8160-f7f0ce39addb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (4-hydroxy-1-methyl-2-oxocyclohexyl) 2-[1-(5,6-dimethylheptan-2-yl)-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate |
| SMILES (Canonical) | CC(C)C(C)CCC(C)C1CCC2C1(CCC(=O)C2=CC(=O)OC3(CCC(CC3=O)O)C)C |
| SMILES (Isomeric) | CC(C)C(C)CCC(C)C1CCC2C1(CCC(=O)C2=CC(=O)OC3(CCC(CC3=O)O)C)C |
| InChI | InChI=1S/C28H44O5/c1-17(2)18(3)7-8-19(4)22-9-10-23-21(24(30)12-13-27(22,23)5)16-26(32)33-28(6)14-11-20(29)15-25(28)31/h16-20,22-23,29H,7-15H2,1-6H3 |
| InChI Key | NICNBSMUFQSZGO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O5 |
| Molecular Weight | 460.60 g/mol |
| Exact Mass | 460.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of (4-Hydroxy-1-methyl-2-oxocyclohexyl) 2-[1-(5,6-dimethylheptan-2-yl)-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/49eb8c90-862c-11ee-9721-e944e945a2b4.jpg "2D Structure of (4-Hydroxy-1-methyl-2-oxocyclohexyl) 2-[1-(5,6-dimethylheptan-2-yl)-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.37% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.76% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.05% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.98% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.16% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.19% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.64% | 96.38% |
| CHEMBL3837 | P07711 | Cathepsin L | 86.38% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.48% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.00% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.04% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.04% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.59% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.26% | 93.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.96% | 94.75% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.64% | 99.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.40% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.26% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.91% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.63% | 91.07% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.09% | 98.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.07% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.46% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.44% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.05% | 95.56% |
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.
| There are no matching plants. |
| PubChem | 162899033 |
| LOTUS | LTS0006980 |
| wikiData | Q104172528 |