[(1R,2R,4S,7R,8S,11R,12R,13R,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 | f61e3bc7-d136-43ee-b0e9-c17c26be4bfe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1R,2R,4S,7R,8S,11R,12R,13R,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) | |
| SMILES (Isomeric) | |
| 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-AAFCCJPHSA-N |
| Popularity | 0 references 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,13R,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/d9fe6b70-8620-11ee-95e8-db58a0b71ba6.jpg "2D Structure of [(1R,2R,4S,7R,8S,11R,12R,13R,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.
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| There are no matching plants. |
| PubChem | 162979759 |
| LOTUS | LTS0206784 |
| wikiData | Q105386419 |