(1S,6S,7R,10S)-aspergilloid E
| Internal ID | 04824605-aa83-4ee5-8816-8a35281ca44f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (E)-3-[(3aS,4S,5R,7aS)-7a-hydroxy-3-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]-2-(acetyloxymethyl)prop-2-enoic acid |
| SMILES (Canonical) | CC(C)C1CCC2(COC(=O)C2C1C=C(COC(=O)C)C(=O)O)O |
| SMILES (Isomeric) | CC(C)[C@H]1CC[C@]2(COC(=O)[C@H]2[C@@H]1/C=C(\COC(=O)C)/C(=O)O)O |
| InChI | InChI=1S/C17H24O7/c1-9(2)12-4-5-17(22)8-24-16(21)14(17)13(12)6-11(15(19)20)7-23-10(3)18/h6,9,12-14,22H,4-5,7-8H2,1-3H3,(H,19,20)/b11-6+/t12-,13-,14-,17-/m1/s1 |
| InChI Key | QSGAITMJUHFIII-CEZLRWQGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H24O7 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 0.90 |
| (1S,6S,7R,10S)-aspergilloid E |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.48% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.22% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.12% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.38% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.28% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.66% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.22% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.50% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.85% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.07% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.96% | 90.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.71% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.64% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.55% | 93.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.64% | 97.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.33% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.20% | 96.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.28% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.02% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 145720926 |
| LOTUS | LTS0085776 |
| wikiData | Q105226967 |