(3aS,4aR,5aR,6aR)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one
| Internal ID | 36af72d5-c192-4108-b050-cdecdd76cdaf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Xanthanolides |
| IUPAC Name | (3aS,4aR,5aR,6aR)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one |
| SMILES (Canonical) | CC(=O)CCC1C2C1(CC3C(C2)C(=C)C(=O)O3)C |
| SMILES (Isomeric) | CC(=O)CCC1[C@@H]2[C@@]1(C[C@@H]3[C@@H](C2)C(=C)C(=O)O3)C |
| InChI | InChI=1S/C15H20O3/c1-8(16)4-5-11-12-6-10-9(2)14(17)18-13(10)7-15(11,12)3/h10-13H,2,4-7H2,1,3H3/t10-,11?,12+,13+,15+/m0/s1 |
| InChI Key | AGIQIKMGJVLKMA-VWXLFZPKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of (3aS,4aR,5aR,6aR)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4209c970-8596-11ee-9826-bb32d8563f9d.jpg "2D Structure of (3aS,4aR,5aR,6aR)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one")
| 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 | 94.65% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.59% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.98% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.95% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.34% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.64% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.43% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.93% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.25% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.68% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.64% | 91.24% |
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.
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| PubChem | 137705422 |
| LOTUS | LTS0240053 |
| wikiData | Q104397296 |