[(1S,2R,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (E)-3-methylpent-2-enoate
| Internal ID | 79fcd71b-5a12-403e-9949-0bf484664193 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1S,2R,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (E)-3-methylpent-2-enoate |
| SMILES (Canonical) | CCC(=CC(=O)OC1CCC2(CC(=O)C(=C(C)C)CC2C1(C)O)C)C |
| SMILES (Isomeric) | CC/C(=C/C(=O)O[C@@H]1CC[C@@]2(CC(=O)C(=C(C)C)C[C@H]2[C@]1(C)O)C)/C |
| InChI | InChI=1S/C21H32O4/c1-7-14(4)10-19(23)25-18-8-9-20(5)12-16(22)15(13(2)3)11-17(20)21(18,6)24/h10,17-18,24H,7-9,11-12H2,1-6H3/b14-10+/t17-,18-,20-,21+/m1/s1 |
| InChI Key | UYEOPIHUGAUJAB-OHKQVCINSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O4 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (E)-3-methylpent-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/a8a52210-872c-11ee-8ad9-83b04c76497e.jpg "2D Structure of [(1S,2R,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (E)-3-methylpent-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.43% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.79% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.49% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.97% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.89% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 93.19% | 85.30% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.91% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.20% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.98% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.19% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.26% | 89.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.72% | 93.67% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.09% | 96.77% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.97% | 97.05% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.33% | 89.34% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.93% | 98.59% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.64% | 97.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.39% | 89.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.99% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.67% | 92.62% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 81.33% | 80.96% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.88% | 93.04% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.82% | 92.94% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.76% | 98.03% |
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.
| Tessaria integrifolia |
| PubChem | 163044709 |
| LOTUS | LTS0037151 |
| wikiData | Q105281357 |