(4,5-Dihydroxy-14,17-dimethyl-9-oxospiro[3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadeca-13,15,17-triene-6,1'-cyclopropane]-8-yl) 2-methylbutanoate
| Internal ID | ba3082a6-2e55-4e30-95fb-d7968379b27e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | (4,5-dihydroxy-14,17-dimethyl-9-oxospiro[3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadeca-13,15,17-triene-6,1'-cyclopropane]-8-yl) 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C2C3(CC3)C(C4(C5C2(CO4)C(CC6=C(C=CC(=C56)C)C)OC1=O)O)O |
| SMILES (Isomeric) | CCC(C)C(=O)OC1C2C3(CC3)C(C4(C5C2(CO4)C(CC6=C(C=CC(=C56)C)C)OC1=O)O)O |
| InChI | InChI=1S/C26H32O7/c1-5-12(2)21(27)33-18-20-24(8-9-24)23(29)26(30)19-17-14(4)7-6-13(3)15(17)10-16(32-22(18)28)25(19,20)11-31-26/h6-7,12,16,18-20,23,29-30H,5,8-11H2,1-4H3 |
| InChI Key | STRRLWSZGQUEPP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O7 |
| Molecular Weight | 456.50 g/mol |
| Exact Mass | 456.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of (4,5-Dihydroxy-14,17-dimethyl-9-oxospiro[3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadeca-13,15,17-triene-6,1'-cyclopropane]-8-yl) 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/e5dabba0-8815-11ee-aaff-6d84a17b0c0b.jpg "2D Structure of (4,5-Dihydroxy-14,17-dimethyl-9-oxospiro[3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadeca-13,15,17-triene-6,1'-cyclopropane]-8-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.50% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.27% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.96% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.11% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.76% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.83% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.31% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.75% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.28% | 94.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.13% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.82% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.35% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.12% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.94% | 100.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.12% | 93.65% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.53% | 94.75% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.47% | 97.28% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.16% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.27% | 89.62% |
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.
| Ailanthus excelsus |
| PubChem | 78385432 |
| LOTUS | LTS0108109 |
| wikiData | Q105260575 |