6-[2-(2,6-Dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-4-hydroxyoxan-2-one
| Internal ID | ffe7956d-229c-4c0e-9c58-96531e30fd35 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | 6-[2-(2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-4-hydroxyoxan-2-one |
| SMILES (Canonical) | CC1CCC2C(C(C=CC2=C1)C)CCC3CC(CC(=O)O3)O |
| SMILES (Isomeric) | CC1CCC2C(C(C=CC2=C1)C)CCC3CC(CC(=O)O3)O |
| InChI | InChI=1S/C19H28O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,9,12-13,15-18,20H,3,6-8,10-11H2,1-2H3 |
| InChI Key | BKZPCUPKVCPRQW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O3 |
| Molecular Weight | 304.40 g/mol |
| Exact Mass | 304.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.60 |
| 6-[2-(2,6-Dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-4-hydroxyoxan-2-one |
![2D Structure of 6-[2-(2,6-Dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-4-hydroxyoxan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/6-2-26-dimethyl-126788a-hexahydronaphthalen-1-ylethyl-4-hydroxyoxan-2-one.jpg "2D Structure of 6-[2-(2,6-Dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-4-hydroxyoxan-2-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 | 96.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.98% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.98% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.14% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.33% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.25% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.45% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.27% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.36% | 89.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.29% | 86.00% |
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.
| Ixora chinensis |
| PubChem | 9948413 |
| LOTUS | LTS0156823 |
| wikiData | Q105212637 |