[(1S,2R,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] acetate
| Internal ID | d1f8b91a-9dd2-4987-897c-fa0a1da911c3 |
| 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] acetate |
| SMILES (Canonical) | CC(=C1CC2C(CCC(C2(C)O)OC(=O)C)(CC1=O)C)C |
| SMILES (Isomeric) | CC(=C1C[C@@H]2[C@](CC[C@H]([C@@]2(C)O)OC(=O)C)(CC1=O)C)C |
| InChI | InChI=1S/C17H26O4/c1-10(2)12-8-14-16(4,9-13(12)19)7-6-15(17(14,5)20)21-11(3)18/h14-15,20H,6-9H2,1-5H3/t14-,15-,16-,17+/m1/s1 |
| InChI Key | GKCUTERFTPOUJM-VQHPVUNQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26O4 |
| Molecular Weight | 294.40 g/mol |
| Exact Mass | 294.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.40 |
| 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] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/704ab140-85f9-11ee-9202-511786937dc9.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] 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.96% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.17% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.62% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.68% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.42% | 83.82% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.30% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.69% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.53% | 93.04% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.41% | 97.25% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.40% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.74% | 95.56% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 84.93% | 80.96% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.36% | 98.03% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.17% | 95.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.08% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.87% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.86% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.25% | 89.00% |
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.
| Tessaria integrifolia |
| PubChem | 21723016 |
| LOTUS | LTS0095560 |
| wikiData | Q105009792 |