[17,19-Diacetyloxy-8-(furan-3-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,15-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate
| Internal ID | 658bc4e0-bc9d-4e21-aef3-60f206390df1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [17,19-diacetyloxy-8-(furan-3-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,15-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2COC3(C2C(C4C1(C5=C(C(CC5OC(C4)O)C6=COC=C6)C)C)(C(CC3OC(=O)C)OC(=O)C)C)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1C2COC3(C2C(C4C1(C5=C(C(CC5OC(C4)O)C6=COC=C6)C)C)(C(CC3OC(=O)C)OC(=O)C)C)C |
| InChI | InChI=1S/C35H46O10/c1-9-17(2)32(39)45-31-23-16-41-35(8)27(43-20(5)37)14-26(42-19(4)36)33(6,30(23)35)25-13-28(38)44-24-12-22(21-10-11-40-15-21)18(3)29(24)34(25,31)7/h9-11,15,22-28,30-31,38H,12-14,16H2,1-8H3 |
| InChI Key | DZTGQXCOIHPUCM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H46O10 |
| Molecular Weight | 626.70 g/mol |
| Exact Mass | 626.30909766 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of [17,19-Diacetyloxy-8-(furan-3-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,15-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/09638b20-83d0-11ee-b4fe-4766d706e8c4.jpg "2D Structure of [17,19-Diacetyloxy-8-(furan-3-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,15-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate")
| 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 | 97.55% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.67% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.86% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.45% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.46% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.45% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.71% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.39% | 95.50% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 91.21% | 81.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.14% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.59% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.81% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.59% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.25% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.68% | 91.24% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.92% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.78% | 91.19% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 83.56% | 87.67% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.28% | 97.36% |
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 |
| Turraea robusta |
| PubChem | 163103926 |
| LOTUS | LTS0247504 |
| wikiData | Q104398801 |