(9-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl) 5-methyldodeca-2,4,6-trienoate
| Internal ID | 78a3b49c-adde-4689-b8fd-87d92f92579f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (9-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl) 5-methyldodeca-2,4,6-trienoate |
| SMILES (Canonical) | CCCCCC=CC(=CC=CC(=O)OC1CCC2C(C3(C(=C(C(=O)O3)C)CC2(C1C)C)OC)O)C |
| SMILES (Isomeric) | CCCCCC=CC(=CC=CC(=O)OC1CCC2C(C3(C(=C(C(=O)O3)C)CC2(C1C)C)OC)O)C |
| InChI | InChI=1S/C29H42O6/c1-7-8-9-10-11-13-19(2)14-12-15-25(30)34-24-17-16-22-26(31)29(33-6)23(20(3)27(32)35-29)18-28(22,5)21(24)4/h11-15,21-22,24,26,31H,7-10,16-18H2,1-6H3 |
| InChI Key | YVTPMJHLTKTSDR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O6 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 6.30 |
| There are no found synonyms. |
![2D Structure of (9-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl) 5-methyldodeca-2,4,6-trienoate](https://plantaedb.com/storage/docs/compounds/2023/11/7e0ba660-86de-11ee-8d09-09144984ab95.jpg "2D Structure of (9-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl) 5-methyldodeca-2,4,6-trienoate")
| 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 | 98.86% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.30% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.58% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.87% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.10% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.76% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.13% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.98% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.50% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.12% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.84% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.65% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.88% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.65% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.44% | 96.95% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.43% | 97.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.50% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.04% | 92.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.90% | 93.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.83% | 94.66% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.37% | 83.82% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.17% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.11% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.06% | 96.47% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.96% | 95.50% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.78% | 86.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.63% | 93.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.48% | 95.71% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.10% | 98.03% |
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.
| Senecio erubescens |
| PubChem | 162861969 |
| LOTUS | LTS0125121 |
| wikiData | Q105365969 |