[(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R)-2-methylbutanoate
Internal ID | 4e32140d-7dfd-461c-81ed-4db1be1caf5f |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
IUPAC Name | [(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R)-2-methylbutanoate |
SMILES (Canonical) | CCC(C)C(=O)OC1CC2C(C=C(CC(C=C1C)O)C)OC(=O)C2=C |
SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@H]\1C[C@@H]2[C@@H](/C=C(/C[C@H](/C=C1\C)O)\C)OC(=O)C2=C |
InChI | InChI=1S/C20H28O5/c1-6-12(3)19(22)24-17-10-16-14(5)20(23)25-18(16)8-11(2)7-15(21)9-13(17)4/h8-9,12,15-18,21H,5-7,10H2,1-4H3/b11-8+,13-9+/t12-,15-,16+,17+,18-/m1/s1 |
InChI Key | SQRYPCTWZQIPKH-UFJVHPQDSA-N |
Popularity | 0 references in papers |
Molecular Formula | C20H28O5 |
Molecular Weight | 348.40 g/mol |
Exact Mass | 348.19367399 g/mol |
Topological Polar Surface Area (TPSA) | 72.80 Ų |
XlogP | 2.60 |
There are no found synonyms. |
![2D Structure of [(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R)-2-methylbutanoate 2D Structure of [(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/29039a90-818f-11ee-8448-53ca7a610d39.jpg)
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 | 98.19% | 97.25% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 94.16% | 97.79% |
CHEMBL2581 | P07339 | Cathepsin D | 93.88% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.36% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.03% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.95% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.13% | 95.56% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.64% | 93.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.64% | 86.33% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.53% | 97.21% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.88% | 90.17% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.52% | 91.11% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.41% | 93.03% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.32% | 89.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.05% | 85.14% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.16% | 83.82% |
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.
Aldama bracteata |
PubChem | 163032511 |
LOTUS | LTS0091124 |
wikiData | Q105258484 |