3-[3-Hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)cyclohexyl]propyl decanoate
| Internal ID | cd642cac-4f29-43c8-9f79-f2106306772b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | 3-[3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)cyclohexyl]propyl decanoate |
| SMILES (Canonical) | CCCCCCCCCC(=O)OCCCC1C(=C(C)C=O)CCC(C1(C)CCC=C(C)CCC=C(C)CCC=C(C)C)(C)O |
| SMILES (Isomeric) | CCCCCCCCCC(=O)OCCCC1C(=C(C)C=O)CCC(C1(C)CCC=C(C)CCC=C(C)CCC=C(C)C)(C)O |
| InChI | InChI=1S/C40H68O4/c1-9-10-11-12-13-14-15-26-38(42)44-30-19-25-37-36(35(6)31-41)27-29-40(8,43)39(37,7)28-18-24-34(5)23-17-22-33(4)21-16-20-32(2)3/h20,22,24,31,37,43H,9-19,21,23,25-30H2,1-8H3 |
| InChI Key | IXRANGUGSVRSRI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H68O4 |
| Molecular Weight | 613.00 g/mol |
| Exact Mass | 612.51176065 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 11.60 |
| There are no found synonyms. |
![2D Structure of 3-[3-Hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)cyclohexyl]propyl decanoate](https://plantaedb.com/storage/docs/compounds/2023/11/56bda810-8646-11ee-baad-032cdd625261.jpg "2D Structure of 3-[3-Hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)cyclohexyl]propyl decanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 99.32% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.14% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.12% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.94% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.03% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.64% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.11% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.22% | 98.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.65% | 90.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.52% | 91.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.99% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.42% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.88% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.64% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 87.24% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.11% | 96.90% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.15% | 96.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.84% | 97.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.34% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.23% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.14% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.80% | 97.09% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 82.64% | 89.92% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.49% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.39% | 91.19% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.47% | 95.17% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.37% | 95.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.36% | 82.69% |
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.
| Iris pseudacorus |
| PubChem | 162915952 |
| LOTUS | LTS0072497 |
| wikiData | Q105122434 |