[(E,2R,3S,6R)-3,6-dihydroxy-2-[[(2R)-2-hydroxydodecanoyl]amino]undec-4-enyl] acetate
| Internal ID | 0d07fb7b-7b41-4493-9b79-d101dd3ec39b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | [(E,2R,3S,6R)-3,6-dihydroxy-2-[[(2R)-2-hydroxydodecanoyl]amino]undec-4-enyl] acetate |
| SMILES (Canonical) | CCCCCCCCCCC(C(=O)NC(COC(=O)C)C(C=CC(CCCCC)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCC[C@H](C(=O)N[C@H](COC(=O)C)[C@H](/C=C/[C@@H](CCCCC)O)O)O |
| InChI | InChI=1S/C25H47NO6/c1-4-6-8-9-10-11-12-14-16-24(30)25(31)26-22(19-32-20(3)27)23(29)18-17-21(28)15-13-7-5-2/h17-18,21-24,28-30H,4-16,19H2,1-3H3,(H,26,31)/b18-17+/t21-,22-,23+,24-/m1/s1 |
| InChI Key | XRODLBXBYOICFZ-NUAHHSSHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H47NO6 |
| Molecular Weight | 457.60 g/mol |
| Exact Mass | 457.34033822 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of [(E,2R,3S,6R)-3,6-dihydroxy-2-[[(2R)-2-hydroxydodecanoyl]amino]undec-4-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e2r3s6r-36-dihydroxy-2-2r-2-hydroxydodecanoylaminoundec-4-enyl-acetate.jpg "2D Structure of [(E,2R,3S,6R)-3,6-dihydroxy-2-[[(2R)-2-hydroxydodecanoyl]amino]undec-4-enyl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.76% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.41% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.24% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.86% | 97.29% |
| CHEMBL240 | Q12809 | HERG | 96.66% | 89.76% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.96% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.74% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.23% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.69% | 93.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 90.63% | 91.81% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.46% | 92.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.12% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.62% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.17% | 94.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.73% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.00% | 94.45% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 86.60% | 96.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.50% | 85.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.50% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.17% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.81% | 97.21% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.45% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.40% | 89.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.36% | 96.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.36% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.68% | 98.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.55% | 96.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.61% | 82.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.50% | 91.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.80% | 92.50% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.08% | 92.29% |
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.
| Phlomis cashmeriana |
| PubChem | 162969060 |
| LOTUS | LTS0014103 |
| wikiData | Q105340621 |