[(1R,2S,4R,8aR)-4-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
| Internal ID | a33ca738-218e-4f3a-9c25-32986c8ca5d6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | [(1R,2S,4R,8aR)-4-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC(C2=CC(=O)C(=C(C)C)CC2(C1C)C)O |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1C[C@H](C2=CC(=O)C(=C(C)C)C[C@@]2([C@H]1C)C)O |
| InChI | InChI=1S/C20H28O4/c1-7-12(4)19(23)24-18-9-17(22)15-8-16(21)14(11(2)3)10-20(15,6)13(18)5/h7-8,13,17-18,22H,9-10H2,1-6H3/b12-7-/t13-,17+,18-,20+/m0/s1 |
| InChI Key | JUCLLLHLIJXWKK-QIFLHGGXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,4R,8aR)-4-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/bc2a16a0-84d6-11ee-b751-b93b5169355e.jpg "2D Structure of [(1R,2S,4R,8aR)-4-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-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 | 97.05% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.68% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.67% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.38% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.55% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.94% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.23% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.64% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.82% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.42% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.69% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.61% | 91.07% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.52% | 93.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.40% | 89.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.15% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.38% | 96.77% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.22% | 96.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.05% | 85.30% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.64% | 97.09% |
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.
| Robinsonecio gerberifolius |
| PubChem | 11782536 |
| LOTUS | LTS0134417 |
| wikiData | Q105135148 |