[17-Acetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-19-(2-methylbut-2-enoyloxy)-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] benzoate
| Internal ID | b09b8d4d-0b89-4cd8-8336-d8dd5083989f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [17-acetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-19-(2-methylbut-2-enoyloxy)-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] benzoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C4CC(=O)OC5CC(C(=C5C4(C3OC(=O)C6=CC=CC=C6)C)C)C7=COC=C7)C)C)OC(=O)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C4CC(=O)OC5CC(C(=C5C4(C3OC(=O)C6=CC=CC=C6)C)C)C7=COC=C7)C)C)OC(=O)C |
| InChI | InChI=1S/C40H46O10/c1-8-21(2)36(43)49-30-18-29(47-23(4)41)38(5)20-46-33-34(38)39(30,6)28-17-31(42)48-27-16-26(25-14-15-45-19-25)22(3)32(27)40(28,7)35(33)50-37(44)24-12-10-9-11-13-24/h8-15,19,26-30,33-35H,16-18,20H2,1-7H3 |
| InChI Key | YEENTMJDONCLMX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H46O10 |
| Molecular Weight | 686.80 g/mol |
| Exact Mass | 686.30909766 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of [17-Acetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-19-(2-methylbut-2-enoyloxy)-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/d2972620-84e4-11ee-b78f-fb646639a22f.jpg "2D Structure of [17-Acetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-19-(2-methylbut-2-enoyloxy)-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-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 | 98.19% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.82% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.94% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.20% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.52% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.73% | 93.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 94.72% | 81.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 94.68% | 87.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.11% | 95.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 92.91% | 83.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.67% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.66% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.53% | 97.09% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 89.70% | 92.98% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.05% | 97.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.28% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.55% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 83.37% | 97.50% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.17% | 89.44% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.10% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.51% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.12% | 94.73% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.61% | 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 |
| PubChem | 72764591 |
| LOTUS | LTS0027957 |
| wikiData | Q105347190 |