[4,19,20-Triacetyloxy-6-(furan-3-yl)-12,21-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
| Internal ID | 9f0b59da-63be-48c2-854a-26db757b5ea9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [4,19,20-triacetyloxy-6-(furan-3-yl)-12,21-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC(C)C(=O)OC1C2(C3CC(C4(C(C3(CO1)C(C(C2O)OC(=O)C)OC(=O)C)C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C |
| SMILES (Isomeric) | CC(C)C(=O)OC1C2(C3CC(C4(C(C3(CO1)C(C(C2O)OC(=O)C)OC(=O)C)C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C |
| InChI | InChI=1S/C36H46O14/c1-15(2)30(43)49-31-32(6)21-12-22(40)34(8)26(35(21,14-45-31)29(48-18(5)39)25(27(32)42)46-16(3)37)24(41)28(47-17(4)38)33(7)20(19-9-10-44-13-19)11-23-36(33,34)50-23/h9-10,13,15,20-23,25-29,31,40,42H,11-12,14H2,1-8H3 |
| InChI Key | OXBFKHGLLFOXPP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H46O14 |
| Molecular Weight | 702.70 g/mol |
| Exact Mass | 702.28875614 g/mol |
| Topological Polar Surface Area (TPSA) | 198.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of [4,19,20-Triacetyloxy-6-(furan-3-yl)-12,21-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/697a1a70-868d-11ee-88a9-9b3ba4206e83.jpg "2D Structure of [4,19,20-Triacetyloxy-6-(furan-3-yl)-12,21-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate")
| 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 | 99.06% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.76% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.51% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.01% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.38% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.69% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.74% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.53% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.40% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.11% | 91.19% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.09% | 97.28% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.00% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.11% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.08% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.62% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.49% | 93.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.81% | 95.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.12% | 94.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.70% | 98.75% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.61% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.56% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.37% | 97.79% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.14% | 96.47% |
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 | 162844907 |
| LOTUS | LTS0167855 |
| wikiData | Q105202469 |