[(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
| Internal ID | daa6ff9c-af89-469b-a7e4-512883d0fc4e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CCC2(CC(=O)C(=C(C)C)CC2C1(C)O)C |
| SMILES (Isomeric) | C/C=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 |
| InChI | InChI=1S/C20H30O4/c1-7-13(4)18(22)24-17-8-9-19(5)11-15(21)14(12(2)3)10-16(19)20(17,6)23/h7,16-17,23H,8-11H2,1-6H3/b13-7-/t16-,17+,19-,20+/m1/s1 |
| InChI Key | KNSVBXYIPSLXCS-KQSOIWLMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/516d8270-85df-11ee-99de-eb08937d2d04.jpg "2D Structure of [(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.41% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.48% | 94.45% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 92.31% | 95.69% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.98% | 85.30% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.68% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.62% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.17% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.08% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.02% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.01% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.01% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.99% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.27% | 99.23% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 85.27% | 80.96% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.65% | 93.04% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.44% | 95.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.25% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.39% | 100.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.25% | 95.92% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.14% | 83.82% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.78% | 98.03% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.20% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.13% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.09% | 93.03% |
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.
| Neurolaena lobata |
| PubChem | 162911243 |
| LOTUS | LTS0141622 |
| wikiData | Q105143558 |