5-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
| Internal ID | 0b4a4af5-3058-4fa0-b20e-7bac8f042a59 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 5-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| SMILES (Canonical) | CC12CCCC(C1CCC(=C)C2CCC3=CC(OC3=O)OC)(C)C(=O)O |
| SMILES (Isomeric) | CC12CCCC(C1CCC(=C)C2CCC3=CC(OC3=O)OC)(C)C(=O)O |
| InChI | InChI=1S/C21H30O5/c1-13-6-9-16-20(2,10-5-11-21(16,3)19(23)24)15(13)8-7-14-12-17(25-4)26-18(14)22/h12,15-17H,1,5-11H2,2-4H3,(H,23,24) |
| InChI Key | OREKSZUASHFFQA-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C21H30O5 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.10 |
| 769928-72-5 |
![2D Structure of 5-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6b27cac0-828d-11ee-bbcc-83a603306ef3.jpg "2D Structure of 5-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid")
| 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 | 97.38% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.25% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.36% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.67% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.22% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.94% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.06% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.42% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.14% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.38% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.85% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.31% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 80.22% | 97.50% |
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.
| Platycladus orientalis |
| PubChem | 85102049 |
| LOTUS | LTS0069360 |
| wikiData | Q105197482 |