[12,14-diacetyloxy-6-(2-hydroxy-5-oxo-2H-furan-3-yl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate
| Internal ID | 4f6617e6-a2e7-4ccb-a764-dbbbb2224e17 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [12,14-diacetyloxy-6-(2-hydroxy-5-oxo-2H-furan-3-yl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C(C(CC(C2(C3C1(C45C(O4)CC(C5(CC3)C)C6=CC(=O)OC6O)C)C)OC(=O)C)OC(=O)C)(C)C |
| SMILES (Isomeric) | CC(=O)OC1CC2C(C(CC(C2(C3C1(C45C(O4)CC(C5(CC3)C)C6=CC(=O)OC6O)C)C)OC(=O)C)OC(=O)C)(C)C |
| InChI | InChI=1S/C32H44O10/c1-15(33)38-22-14-23(39-16(2)34)30(7)20-9-10-29(6)19(18-11-26(36)41-27(18)37)12-25-32(29,42-25)31(20,8)24(40-17(3)35)13-21(30)28(22,4)5/h11,19-25,27,37H,9-10,12-14H2,1-8H3 |
| InChI Key | DSZHGIOAMQFBEO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H44O10 |
| Molecular Weight | 588.70 g/mol |
| Exact Mass | 588.29344760 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of [12,14-diacetyloxy-6-(2-hydroxy-5-oxo-2H-furan-3-yl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7bd402a0-856b-11ee-a25c-2f58a03fe789.jpg "2D Structure of [12,14-diacetyloxy-6-(2-hydroxy-5-oxo-2H-furan-3-yl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.20% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.07% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.82% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.49% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.37% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.38% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.78% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.66% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.82% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.56% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.53% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.37% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.57% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.39% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.88% | 97.28% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.00% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.80% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.43% | 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.
| Trichilia havanensis |
| PubChem | 14781521 |
| LOTUS | LTS0084484 |
| wikiData | Q104988142 |