[(1R,2R,4S,7R,8S,11R,12R,13S,18R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-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 | 5ae65dce-8945-460d-898b-cd0cf14a65aa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1R,2R,4S,7R,8S,11R,12R,13S,18R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-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=CC(OC6=O)O)C)C)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1CC(=O)OC([C@H]2[C@]1([C@H]3CC[C@]4([C@@H](OC(=O)[C@@H]5[C@@]4([C@@]3(C(=O)C2)C)O5)C6=C[C@H](OC6=O)O)C)C)(C)C |
| InChI | InChI=1S/C28H34O11/c1-12(29)35-17-11-19(32)38-24(2,3)15-10-16(30)27(6)14(26(15,17)5)7-8-25(4)20(13-9-18(31)36-22(13)33)37-23(34)21-28(25,27)39-21/h9,14-15,17-18,20-21,31H,7-8,10-11H2,1-6H3/t14-,15+,17+,18+,20+,21-,25+,26-,27+,28-/m1/s1 |
| InChI Key | ZYTRZCSXUOZYBK-GGAMLWOGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H34O11 |
| Molecular Weight | 546.60 g/mol |
| Exact Mass | 546.21011190 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,4S,7R,8S,11R,12R,13S,18R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-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/2023/11/31183210-8657-11ee-a1d6-1f285458a086.jpg "2D Structure of [(1R,2R,4S,7R,8S,11R,12R,13S,18R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.05% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.97% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.71% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.11% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.73% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.03% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.63% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.28% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.24% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.12% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.61% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.95% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.70% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.18% | 82.69% |
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 medica |
| PubChem | 162979758 |
| LOTUS | LTS0069265 |
| wikiData | Q105386420 |