[7-(3-methoxy-3-oxoprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]methyl butanoate
| Internal ID | 97f4cea9-373b-49d2-bb4d-23f88ab38421 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | [7-(3-methoxy-3-oxoprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]methyl butanoate |
| SMILES (Canonical) | CCCC(=O)OCC1=CCCC2(C1CC(CC2)C(=C)C(=O)OC)C |
| SMILES (Isomeric) | CCCC(=O)OCC1=CCCC2(C1CC(CC2)C(=C)C(=O)OC)C |
| InChI | InChI=1S/C20H30O4/c1-5-7-18(21)24-13-16-8-6-10-20(3)11-9-15(12-17(16)20)14(2)19(22)23-4/h8,15,17H,2,5-7,9-13H2,1,3-4H3 |
| InChI Key | QMFZWTGKTJJOCF-UHFFFAOYSA-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) | 52.60 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of [7-(3-methoxy-3-oxoprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]methyl butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/65bc9030-86b0-11ee-9b09-f99f57ec7ad0.jpg "2D Structure of [7-(3-methoxy-3-oxoprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]methyl butanoate")
| 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 | 98.43% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.56% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.13% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.08% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.63% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.41% | 97.09% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 88.09% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.77% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.75% | 92.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.39% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.36% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.90% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.91% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.57% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.29% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.16% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.45% | 98.95% |
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.
| Cassinia uncata |
| PubChem | 162972314 |
| LOTUS | LTS0135476 |
| wikiData | Q105223945 |