Ent-8,9-seco-7alpha,11beta-diacetoxykaura-8(14),16-dien-9,15-dione
| Internal ID | 9dd8206b-e644-405d-b673-716c4790e1d6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-acyloxy carbonyl compounds > Alpha-acyloxy ketones |
| IUPAC Name | [(2R,4R,9R,11S,13R)-2-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C=C(C(CC3C(CCCC3(C1=O)C)(C)C)OC(=O)C)C(=O)C2=C |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@@H]2C=C([C@@H](C[C@H]3[C@](C1=O)(CCCC3(C)C)C)OC(=O)C)C(=O)C2=C |
| InChI | InChI=1S/C24H32O6/c1-13-16-10-17(21(13)27)18(29-14(2)25)12-20-23(4,5)8-7-9-24(20,6)22(28)19(11-16)30-15(3)26/h10,16,18-20H,1,7-9,11-12H2,2-6H3/t16-,18+,19-,20+,24+/m0/s1 |
| InChI Key | REDVWPQXGVFYQX-AYQBYMDZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H32O6 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 86.70 Ų |
| XlogP | 3.90 |
| ent-8,9-seco-7alpha,11beta-diacetoxykaura-8(14),16-dien-9,15-dione |
| (acetoxy-trimethyl-methylene-dioxo-[?]yl) acetate |
| [(2R,4R,9R,11S,13R)-2-Acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate |
| 10,7-Metheno-7H-benzocycloundecene-8,13-dione, 6,12-bis(acetyloxy)-1,2,3,4,4a,5,6,9,10,11,12,13a-dodecahydro-4,4,13a-trimethyl-9-methylene-, (4aR,6R,10R,12S,13aR)- |
| 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 | 95.84% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.21% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.78% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.46% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.40% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.61% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.80% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.00% | 94.80% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.77% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.76% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.32% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.87% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.92% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.49% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.40% | 86.33% |
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.
| Croton kongensis |
| PubChem | 3010860 |
| LOTUS | LTS0165321 |
| wikiData | Q105234681 |