[(3R,3aS,7R,9S,11aR)-7,9-dihydroxy-3-methyl-6-methylidene-2-oxo-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-10-yl]methyl acetate
| Internal ID | c2cca7e3-f0b4-437d-8769-905757069905 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(3R,3aS,7R,9S,11aR)-7,9-dihydroxy-3-methyl-6-methylidene-2-oxo-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-10-yl]methyl acetate |
| SMILES (Canonical) | CC1C2CCC(=C)C(CC(C(=CC2OC1=O)COC(=O)C)O)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2CCC(=C)[C@@H](C[C@@H](C(=C[C@@H]2OC1=O)COC(=O)C)O)O |
| InChI | InChI=1S/C17H24O6/c1-9-4-5-13-10(2)17(21)23-16(13)6-12(8-22-11(3)18)15(20)7-14(9)19/h6,10,13-16,19-20H,1,4-5,7-8H2,2-3H3/t10-,13+,14-,15+,16+/m1/s1 |
| InChI Key | FLGIXLWYWUHFIT-BZRJDHSHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O6 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of [(3R,3aS,7R,9S,11aR)-7,9-dihydroxy-3-methyl-6-methylidene-2-oxo-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-10-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/93d44870-83b5-11ee-8a72-f52db50bf5a0.jpg "2D Structure of [(3R,3aS,7R,9S,11aR)-7,9-dihydroxy-3-methyl-6-methylidene-2-oxo-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.79% | 83.82% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.71% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.28% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.14% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.69% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.39% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.27% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.73% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.49% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.36% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.97% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.81% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.34% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.88% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.29% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.16% | 91.19% |
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.
| Chrysanthemum zawadzkii subsp. zawadzkii |
| PubChem | 163008594 |
| LOTUS | LTS0112996 |
| wikiData | Q104997058 |