[(1R,2R,4aS,5R,7S,8aR)-5-hydroxy-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 8cd13ce7-6042-48f9-859e-fc4fb03bcd21 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | [(1R,2R,4aS,5R,7S,8aR)-5-hydroxy-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CCC2C(C(=O)C(CC2(C1C)C)C(=C)C)O |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1CC[C@@H]2[C@H](C(=O)[C@@H](C[C@@]2([C@H]1C)C)C(=C)C)O |
| InChI | InChI=1S/C20H30O4/c1-7-12(4)19(23)24-16-9-8-15-18(22)17(21)14(11(2)3)10-20(15,6)13(16)5/h7,13-16,18,22H,2,8-10H2,1,3-6H3/b12-7-/t13-,14-,15+,16+,18+,20+/m0/s1 |
| InChI Key | OYZPDCNJODPOBW-XGJDOYHQSA-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 | 4.30 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,4aS,5R,7S,8aR)-5-hydroxy-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/8f00b4c0-876b-11ee-8d9a-396671cc8f13.jpg "2D Structure of [(1R,2R,4aS,5R,7S,8aR)-5-hydroxy-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,4a,5,7,8-octahydronaphthalen-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 | 96.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.84% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.63% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.10% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.84% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.34% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.22% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.35% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.13% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.69% | 91.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.24% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.96% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.80% | 93.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.53% | 94.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.36% | 96.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.36% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.00% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.89% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.70% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.57% | 96.43% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.20% | 97.05% |
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.
| Senecio squalidus |
| PubChem | 162933120 |
| LOTUS | LTS0079328 |
| wikiData | Q105203638 |