[1,9-Dihydroxy-9,13-dimethyl-2-(2-methylbut-2-enoyloxy)-4-methylidene-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-8-yl] 2-methylbutanoate
| Internal ID | f3351536-3888-4b38-b242-1c07b90272cc |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [1,9-dihydroxy-9,13-dimethyl-2-(2-methylbut-2-enoyloxy)-4-methylidene-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-8-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C2C(C(C3(C(CC(O3)CC1(C)O)C)O)OC(=O)C(=CC)C)C(=C)C(=O)O2 |
| SMILES (Isomeric) | CCC(C)C(=O)OC1C2C(C(C3(C(CC(O3)CC1(C)O)C)O)OC(=O)C(=CC)C)C(=C)C(=O)O2 |
| InChI | InChI=1S/C25H36O9/c1-8-12(3)21(26)32-19-17-15(6)23(28)31-18(17)20(33-22(27)13(4)9-2)24(7,29)11-16-10-14(5)25(19,30)34-16/h8,13-14,16-20,29-30H,6,9-11H2,1-5,7H3 |
| InChI Key | LYSXXZROYWKWEQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O9 |
| Molecular Weight | 480.50 g/mol |
| Exact Mass | 480.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of [1,9-Dihydroxy-9,13-dimethyl-2-(2-methylbut-2-enoyloxy)-4-methylidene-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-8-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/d0c6a6e0-8538-11ee-89f4-2fa40570229c.jpg "2D Structure of [1,9-Dihydroxy-9,13-dimethyl-2-(2-methylbut-2-enoyloxy)-4-methylidene-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.30% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.86% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.19% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.70% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.45% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.73% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.51% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.15% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.33% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.17% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.24% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.99% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.35% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.31% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.85% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.58% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.74% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.21% | 91.19% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.72% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.75% | 93.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.70% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.68% | 97.14% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.88% | 80.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.66% | 89.34% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.31% | 100.00% |
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.
| Carpesium triste |
| PubChem | 71440321 |
| LOTUS | LTS0200673 |
| wikiData | Q105159541 |