[(3aS,5S,6Z,10E,11aR)-5-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
| Internal ID | 64969d43-1d2a-4a7c-9528-a01ae2d7ba35 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(3aS,5S,6Z,10E,11aR)-5-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate |
| SMILES (Canonical) | CC1=CCCC(=CC2C(CC1O)C(=C)C(=O)O2)COC(=O)C |
| SMILES (Isomeric) | C/C/1=C/CC/C(=C\[C@@H]2[C@@H](C[C@@H]1O)C(=C)C(=O)O2)/COC(=O)C |
| InChI | InChI=1S/C17H22O5/c1-10-5-4-6-13(9-21-12(3)18)7-16-14(8-15(10)19)11(2)17(20)22-16/h5,7,14-16,19H,2,4,6,8-9H2,1,3H3/b10-5-,13-7+/t14-,15-,16+/m0/s1 |
| InChI Key | VJBRGGBTYOAPFB-UXJUBVDUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22O5 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of [(3aS,5S,6Z,10E,11aR)-5-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d26d7bc0-841f-11ee-8a60-e357076c2970.jpg "2D Structure of [(3aS,5S,6Z,10E,11aR)-5-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.94% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.29% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.70% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.17% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.95% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.16% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.66% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.97% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.25% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.02% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.73% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.25% | 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.
| Perymenium berlandieri |
| PubChem | 101921633 |
| LOTUS | LTS0222098 |
| wikiData | Q105287147 |