3-[(2S)-2-[(2S,3S,4R,6R,8R)-4,8-dihydroxy-2-propyl-1,7-dioxaspiro[2.5]octan-6-yl]pentanoyl]-2,6-dihydroxy-5-(2-methylpropyl)benzaldehyde
| Internal ID | bd82feed-c740-41a7-a773-af9500f8308c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-[(2S)-2-[(2S,3S,4R,6R,8R)-4,8-dihydroxy-2-propyl-1,7-dioxaspiro[2.5]octan-6-yl]pentanoyl]-2,6-dihydroxy-5-(2-methylpropyl)benzaldehyde |
| SMILES (Canonical) | CCCC1C2(O1)C(CC(OC2O)C(CCC)C(=O)C3=C(C(=C(C(=C3)CC(C)C)O)C=O)O)O |
| SMILES (Isomeric) | CCC[C@H]1[C@@]2(O1)[C@@H](C[C@@H](O[C@H]2O)[C@H](CCC)C(=O)C3=C(C(=C(C(=C3)CC(C)C)O)C=O)O)O |
| InChI | InChI=1S/C25H36O8/c1-5-7-15(18-11-19(27)25(24(31)32-18)20(33-25)8-6-2)22(29)16-10-14(9-13(3)4)21(28)17(12-26)23(16)30/h10,12-13,15,18-20,24,27-28,30-31H,5-9,11H2,1-4H3/t15-,18+,19+,20-,24+,25-/m0/s1 |
| InChI Key | WKPAVBSEDKWLQT-GLIVMUMXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O8 |
| Molecular Weight | 464.50 g/mol |
| Exact Mass | 464.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of 3-[(2S)-2-[(2S,3S,4R,6R,8R)-4,8-dihydroxy-2-propyl-1,7-dioxaspiro[2.5]octan-6-yl]pentanoyl]-2,6-dihydroxy-5-(2-methylpropyl)benzaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/23032d10-843d-11ee-996f-cdef26d9a256.jpg "2D Structure of 3-[(2S)-2-[(2S,3S,4R,6R,8R)-4,8-dihydroxy-2-propyl-1,7-dioxaspiro[2.5]octan-6-yl]pentanoyl]-2,6-dihydroxy-5-(2-methylpropyl)benzaldehyde")
| 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 |
|---|---|---|---|---|
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.28% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.30% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.91% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.59% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.53% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.34% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.09% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.87% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.42% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.33% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.01% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.75% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.68% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.60% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.41% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.84% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.82% | 96.90% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.68% | 95.50% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.61% | 98.05% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.03% | 92.88% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.74% | 91.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.98% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.32% | 96.00% |
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.
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| There are no matching plants. |
| PubChem | 163001157 |
| LOTUS | LTS0213493 |
| wikiData | Q105307587 |