3-[2-(2,5,5,8a-Tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-1-hydroxyethyl]-4-hydroxycyclopent-2-en-1-one
| Internal ID | a09745c0-c301-47df-ab28-c2a110656797 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 3-[2-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-1-hydroxyethyl]-4-hydroxycyclopent-2-en-1-one |
| SMILES (Canonical) | CC1=CCC2C(CCCC2(C1CC(C3=CC(=O)CC3O)O)C)(C)C |
| SMILES (Isomeric) | CC1=CCC2C(CCCC2(C1CC(C3=CC(=O)CC3O)O)C)(C)C |
| InChI | InChI=1S/C21H32O3/c1-13-6-7-19-20(2,3)8-5-9-21(19,4)16(13)12-18(24)15-10-14(22)11-17(15)23/h6,10,16-19,23-24H,5,7-9,11-12H2,1-4H3 |
| InChI Key | RGSJIRHIGRUMOQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O3 |
| Molecular Weight | 332.50 g/mol |
| Exact Mass | 332.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of 3-[2-(2,5,5,8a-Tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-1-hydroxyethyl]-4-hydroxycyclopent-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/79cc9600-85fc-11ee-a72f-8dcf8b4198b1.jpg "2D Structure of 3-[2-(2,5,5,8a-Tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-1-hydroxyethyl]-4-hydroxycyclopent-2-en-1-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.97% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.72% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.53% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.49% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.06% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.03% | 95.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.29% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.22% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.80% | 90.71% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.78% | 86.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.28% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.03% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.28% | 96.38% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.13% | 93.99% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.97% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.51% | 94.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.84% | 96.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.54% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.24% | 90.17% |
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.
| Ageratum fastigiatum |
| PubChem | 162875227 |
| LOTUS | LTS0185326 |
| wikiData | Q105236031 |