[4-Acetyloxy-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] benzoate
| Internal ID | 7d251679-94f7-4603-8e96-673e8c2ab9d1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [4-acetyloxy-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] benzoate |
| SMILES (Canonical) | CC(=O)OC1CC2C3(C(CC(C4(C3C(C(C2(C5=CCC(C15C)C6=COC=C6)C)O)OC4)C)O)OC(=O)C7=CC=CC=C7)C |
| SMILES (Isomeric) | CC(=O)OC1CC2C3(C(CC(C4(C3C(C(C2(C5=CCC(C15C)C6=COC=C6)C)O)OC4)C)O)OC(=O)C7=CC=CC=C7)C |
| InChI | InChI=1S/C35H42O8/c1-19(36)42-26-15-24-34(4,23-12-11-22(33(23,26)3)21-13-14-40-17-21)30(38)28-29-32(2,18-41-28)25(37)16-27(35(24,29)5)43-31(39)20-9-7-6-8-10-20/h6-10,12-14,17,22,24-30,37-38H,11,15-16,18H2,1-5H3 |
| InChI Key | DMXNVOLIJGXZKF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H42O8 |
| Molecular Weight | 590.70 g/mol |
| Exact Mass | 590.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of [4-Acetyloxy-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/38dd53a0-84b5-11ee-a9f1-fdba55e89953.jpg "2D Structure of [4-Acetyloxy-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.69% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.96% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.79% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.56% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.02% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.56% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 90.43% | 97.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.32% | 91.49% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.22% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.64% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.47% | 95.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.80% | 83.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.48% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.88% | 94.62% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.26% | 81.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.11% | 94.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.05% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.84% | 91.07% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.39% | 89.44% |
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 | 85270096 |
| LOTUS | LTS0086360 |
| wikiData | Q104985378 |