(3,7-Diacetyloxy-9-hydroxy-11,11-dimethyl-6-methylidene-17-oxo-16-oxapentacyclo[7.5.3.15,8.01,10.02,8]octadecan-14-yl) acetate
| Internal ID | 7e3287de-3eef-478d-9205-4bd45a19be7d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (3,7-diacetyloxy-9-hydroxy-11,11-dimethyl-6-methylidene-17-oxo-16-oxapentacyclo[7.5.3.15,8.01,10.02,8]octadecan-14-yl) acetate |
| SMILES (Canonical) | CC(=O)OC1CCC(C2C13COC(=O)C2(C45C3C(CC(C4)C(=C)C5OC(=O)C)OC(=O)C)O)(C)C |
| SMILES (Isomeric) | CC(=O)OC1CCC(C2C13COC(=O)C2(C45C3C(CC(C4)C(=C)C5OC(=O)C)OC(=O)C)O)(C)C |
| InChI | InChI=1S/C26H34O9/c1-12-16-9-17(33-13(2)27)19-24-11-32-22(30)26(31,25(19,10-16)20(12)35-15(4)29)21(24)23(5,6)8-7-18(24)34-14(3)28/h16-21,31H,1,7-11H2,2-6H3 |
| InChI Key | XRSOCYVQCVMDLO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O9 |
| Molecular Weight | 490.50 g/mol |
| Exact Mass | 490.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of (3,7-Diacetyloxy-9-hydroxy-11,11-dimethyl-6-methylidene-17-oxo-16-oxapentacyclo[7.5.3.15,8.01,10.02,8]octadecan-14-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e98c6e10-83bd-11ee-afb2-db6649a6b93e.jpg "2D Structure of (3,7-Diacetyloxy-9-hydroxy-11,11-dimethyl-6-methylidene-17-oxo-16-oxapentacyclo[7.5.3.15,8.01,10.02,8]octadecan-14-yl) 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.52% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.74% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.86% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.00% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.88% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.67% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.37% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.68% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.80% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.66% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.33% | 97.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.01% | 95.38% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.19% | 97.28% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.90% | 89.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.77% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.92% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.91% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.59% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.94% | 93.04% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.42% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.14% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.73% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.66% | 92.94% |
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.
| Isodon shikokianus |
| PubChem | 5256816 |
| LOTUS | LTS0024021 |
| wikiData | Q105340724 |