[9-Acetyloxy-5-hydroxy-5,8a-dimethyl-3-methylidene-4-[(2-methylpropan-2-yl)oxy]-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-8-yl] acetate
Internal ID | 52ce4bb6-5427-4d29-b0ca-3387eefc62e9 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
IUPAC Name | [9-acetyloxy-5-hydroxy-5,8a-dimethyl-3-methylidene-4-[(2-methylpropan-2-yl)oxy]-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-8-yl] acetate |
SMILES (Canonical) | CC(=O)OC1CCC(C2C1(C(C3C(C2OC(C)(C)C)C(=C)C(=O)O3)OC(=O)C)C)(C)O |
SMILES (Isomeric) | CC(=O)OC1CCC(C2C1(C(C3C(C2OC(C)(C)C)C(=C)C(=O)O3)OC(=O)C)C)(C)O |
InChI | InChI=1S/C23H34O8/c1-11-15-16(31-21(4,5)6)18-22(7,27)10-9-14(28-12(2)24)23(18,8)19(29-13(3)25)17(15)30-20(11)26/h14-19,27H,1,9-10H2,2-8H3 |
InChI Key | RSVFIQLZRMUDJC-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C23H34O8 |
Molecular Weight | 438.50 g/mol |
Exact Mass | 438.22536804 g/mol |
Topological Polar Surface Area (TPSA) | 108.00 Ų |
XlogP | 2.20 |
There are no found synonyms. |
![2D Structure of [9-Acetyloxy-5-hydroxy-5,8a-dimethyl-3-methylidene-4-[(2-methylpropan-2-yl)oxy]-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-8-yl] acetate 2D Structure of [9-Acetyloxy-5-hydroxy-5,8a-dimethyl-3-methylidene-4-[(2-methylpropan-2-yl)oxy]-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-8-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/23ae7d90-83ad-11ee-87e0-6f38d3df0a5c.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 | 99.19% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.71% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.16% | 91.11% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.73% | 97.14% |
CHEMBL2581 | P07339 | Cathepsin D | 90.64% | 98.95% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.98% | 99.23% |
CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.76% | 97.05% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.59% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.24% | 96.09% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.05% | 95.71% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.98% | 95.89% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.94% | 91.19% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.83% | 93.03% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.47% | 95.56% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.95% | 93.04% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.70% | 91.07% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.59% | 92.94% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.04% | 91.24% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.77% | 100.00% |
CHEMBL5028 | O14672 | ADAM10 | 80.94% | 97.50% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.71% | 97.09% |
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.
Sphagneticola trilobata |
PubChem | 162877906 |
LOTUS | LTS0176450 |
wikiData | Q105244896 |