methyl 9-(2-hexyl-5-oxo-2H-furan-4-yl)-4-(hydroxymethylidene)-7-[hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]-1,3-dioxo-2-oxaspiro[4.4]nonane-9-carboxylate
| Internal ID | 0b654521-9bd2-4c51-97d4-f4742a417056 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | methyl 9-(2-hexyl-5-oxo-2H-furan-4-yl)-4-(hydroxymethylidene)-7-[hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]-1,3-dioxo-2-oxaspiro[4.4]nonane-9-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H32O11/c1-3-4-5-6-8-16-11-17(22(31)36-16)26(24(33)35-2)12-15(21(30)19-9-7-10-20(29)37-19)13-27(26)18(14-28)23(32)38-25(27)34/h7,10-11,14-16,19,21,28,30H,3-6,8-9,12-13H2,1-2H3 |
| InChI Key | LLFGYHCHFVKDSD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O11 |
| Molecular Weight | 532.50 g/mol |
| Exact Mass | 532.19446183 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of methyl 9-(2-hexyl-5-oxo-2H-furan-4-yl)-4-(hydroxymethylidene)-7-[hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]-1,3-dioxo-2-oxaspiro[4.4]nonane-9-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/3b57bf10-86ba-11ee-9574-b52d55d08021.jpg "2D Structure of methyl 9-(2-hexyl-5-oxo-2H-furan-4-yl)-4-(hydroxymethylidene)-7-[hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]-1,3-dioxo-2-oxaspiro[4.4]nonane-9-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.04% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.00% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.89% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.02% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.81% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.39% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.72% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 92.04% | 92.88% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.47% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.79% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.71% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.47% | 91.19% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.11% | 92.86% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.76% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.42% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.14% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.88% | 94.73% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.07% | 90.08% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.49% | 94.33% |
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.
| There are no matching plants. |
| PubChem | 162907257 |
| LOTUS | LTS0075321 |
| wikiData | Q104171053 |