[20-Acetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate
| Internal ID | a5a06e48-31ab-460e-b123-7aaaba0076dd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [20-acetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C2(C3CC(C4(C(C3(CO1)C(C(C2O)OC(=O)C)O)C(=O)CC5(C46C(O6)CC5C7=COC=C7)C)C)O)C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1C2(C3CC(C4(C(C3(CO1)C(C(C2O)OC(=O)C)O)C(=O)CC5(C46C(O6)CC5C7=COC=C7)C)C)O)C |
| InChI | InChI=1S/C33H44O11/c1-7-15(2)27(39)43-28-30(5)20-11-21(36)31(6)24(32(20,14-41-28)26(38)23(25(30)37)42-16(3)34)19(35)12-29(4)18(17-8-9-40-13-17)10-22-33(29,31)44-22/h8-9,13,15,18,20-26,28,36-38H,7,10-12,14H2,1-6H3 |
| InChI Key | GXRJHIFVOGNSHF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H44O11 |
| Molecular Weight | 616.70 g/mol |
| Exact Mass | 616.28836222 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of [20-Acetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/35e65df0-85b8-11ee-8242-edc7d2eb4f53.jpg "2D Structure of [20-Acetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate")
| 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 | 98.80% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.59% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.56% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.99% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.31% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.18% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.51% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.93% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.64% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.53% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.24% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.99% | 94.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.75% | 97.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.33% | 91.19% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.07% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.43% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.07% | 82.69% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.67% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.02% | 93.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.70% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.50% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.38% | 85.14% |
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.
| Melia azedarach |
| PubChem | 73208798 |
| LOTUS | LTS0248133 |
| wikiData | Q105023311 |