dimethyl 9-(2-hexyl-5-oxo-2H-furan-4-yl)-3-hydroxy-7-[hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]-1-oxo-2-oxaspiro[4.4]nonane-4,9-dicarboxylate
| Internal ID | 61d362b2-3f3a-44e5-a64b-b7d222247ab3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | dimethyl 9-(2-hexyl-5-oxo-2H-furan-4-yl)-3-hydroxy-7-[hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]-1-oxo-2-oxaspiro[4.4]nonane-4,9-dicarboxylate |
| SMILES (Canonical) | CCCCCCC1C=C(C(=O)O1)C2(CC(CC23C(C(OC3=O)O)C(=O)OC)C(C4CC=CC(=O)O4)O)C(=O)OC |
| SMILES (Isomeric) | CCCCCCC1C=C(C(=O)O1)C2(CC(CC23C(C(OC3=O)O)C(=O)OC)C(C4CC=CC(=O)O4)O)C(=O)OC |
| InChI | InChI=1S/C28H36O12/c1-4-5-6-7-9-16-12-17(22(31)38-16)27(25(34)37-3)13-15(21(30)18-10-8-11-19(29)39-18)14-28(27)20(23(32)36-2)24(33)40-26(28)35/h8,11-12,15-16,18,20-21,24,30,33H,4-7,9-10,13-14H2,1-3H3 |
| InChI Key | SHKBMBDLYZNQKH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O12 |
| Molecular Weight | 564.60 g/mol |
| Exact Mass | 564.22067658 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of dimethyl 9-(2-hexyl-5-oxo-2H-furan-4-yl)-3-hydroxy-7-[hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]-1-oxo-2-oxaspiro[4.4]nonane-4,9-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/1faf4fe0-8480-11ee-bf38-5dad0c24fa8d.jpg "2D Structure of dimethyl 9-(2-hexyl-5-oxo-2H-furan-4-yl)-3-hydroxy-7-[hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]-1-oxo-2-oxaspiro[4.4]nonane-4,9-dicarboxylate")
| 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 | 98.31% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.40% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.83% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.07% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.86% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.98% | 85.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.60% | 92.88% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.80% | 93.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.69% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.75% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.32% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.78% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.11% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.38% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.22% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.04% | 92.86% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.05% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.89% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.26% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.23% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.51% | 99.23% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.30% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.81% | 86.33% |
| CHEMBL268 | P43235 | Cathepsin K | 80.40% | 96.85% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.24% | 97.79% |
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 | 163091406 |
| LOTUS | LTS0068857 |
| wikiData | Q104197305 |