[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 3-methylbut-2-enoate
| Internal ID | 07dd90b6-360d-4bc2-909e-3aa374273548 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | [(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 3-methylbut-2-enoate |
| SMILES (Canonical) | CC1C(CCC2=CC(=O)C(CC12C)C(=C)C)OC(=O)C=C(C)C |
| SMILES (Isomeric) | C[C@H]1[C@@H](CCC2=CC(=O)[C@@H](C[C@]12C)C(=C)C)OC(=O)C=C(C)C |
| InChI | InChI=1S/C20H28O3/c1-12(2)9-19(22)23-18-8-7-15-10-17(21)16(13(3)4)11-20(15,6)14(18)5/h9-10,14,16,18H,3,7-8,11H2,1-2,4-6H3/t14-,16-,18+,20+/m0/s1 |
| InChI Key | NKTAEKGPSITXNF-LBLLVPRASA-N |
| Popularity | 1 reference 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 | 4.80 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 3-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/34ce5e40-863f-11ee-9c70-736a7fb9ae6b.jpg "2D Structure of [(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 3-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 | 98.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.20% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.51% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.04% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.29% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.09% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.53% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.51% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.39% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.22% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.30% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.05% | 86.33% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.69% | 94.78% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.53% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.35% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.34% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.55% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.35% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.03% | 99.23% |
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.
| Hoehnephytum imbricatum |
| Ligularia kanaitzensis |
| Ligularia subspicata |
| Petasites hybridus |
| Senecio cathcartensis |
| PubChem | 101928819 |
| LOTUS | LTS0271741 |
| wikiData | Q105181028 |