(2S)-2-[(1S,2R,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-6-oxo-2,5-dihydropyran-4-carbaldehyde
| Internal ID | af442ef7-7693-4fc3-b7b5-6dd83f8ad3b4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (2S)-2-[(1S,2R,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-6-oxo-2,5-dihydropyran-4-carbaldehyde |
| SMILES (Canonical) | CC1CCC2(C(C1(C)C3C=C(CC(=O)O3)C=O)CCCC2=C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)[C@@H]3C=C(CC(=O)O3)C=O)CCCC2=C)C |
| InChI | InChI=1S/C20H28O3/c1-13-6-5-7-16-19(13,3)9-8-14(2)20(16,4)17-10-15(12-21)11-18(22)23-17/h10,12,14,16-17H,1,5-9,11H2,2-4H3/t14-,16+,17+,19+,20+/m1/s1 |
| InChI Key | DOLQTXSAYDTTPC-GVJFSJSTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[(1S,2R,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-6-oxo-2,5-dihydropyran-4-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/ad5d7a00-847e-11ee-a209-8f4f76e6445f.jpg "2D Structure of (2S)-2-[(1S,2R,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-6-oxo-2,5-dihydropyran-4-carbaldehyde")
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.66% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.03% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.38% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.31% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.24% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.05% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.12% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.88% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.31% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.89% | 86.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.62% | 97.05% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 82.54% | 99.29% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.30% | 95.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.96% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.35% | 93.00% |
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.
| Linaria saxatilis |
| PubChem | 162874264 |
| LOTUS | LTS0174999 |
| wikiData | Q104986039 |