[(1R,2R,8S,11S,12R,18S)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate
| Internal ID | 6111cb52-e032-4b4f-842e-93e7cf58edb4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1R,2R,8S,11S,12R,18S)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5C4(C3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C |
| SMILES (Isomeric) | CC(=O)OC1CC(=O)OC([C@@H]2[C@]1([C@@H]3CC[C@]4(C(OC(=O)C5[C@@]4([C@@]3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C |
| InChI | InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19?,21?,22?,25-,26+,27-,28+/m0/s1 |
| InChI Key | KPDOJFFZKAUIOE-SFDIOVJQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H34O9 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,8S,11S,12R,18S)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/292d1880-86c8-11ee-b86e-b73502da67f9.jpg "2D Structure of [(1R,2R,8S,11S,12R,18S)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-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 | 96.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.78% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.65% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.56% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.49% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.52% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.71% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.18% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.14% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.66% | 99.23% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.47% | 92.97% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.23% | 94.75% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.38% | 100.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.59% | 96.39% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.46% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.71% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.65% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.62% | 92.62% |
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.
| Citrus × aurantium |
| Citrus cavaleriei |
| Citrus hystrix |
| Citrus maxima |
| Citrus medica |
| Microula sikkimensis |
| Phellodendron amurense |
| Skimmia japonica |
| PubChem | 137706495 |
| LOTUS | LTS0234033 |
| wikiData | Q104388657 |