(E,2S,3R,4R,5S)-2-Acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid
| Internal ID | 96a2bbd7-c20e-4e62-9d0e-e49ca9e5810b |
| Taxonomy | Lipids and lipid-like molecules > Sphingolipids > Ceramides > Phytoceramides |
| IUPAC Name | (E,2S,3R,4R,5S)-2-acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid |
| SMILES (Canonical) | CCCCCCC(CCCCCCC=CC(C(C(C(C(=O)O)NC(=O)C)O)O)O)O |
| SMILES (Isomeric) | CCCCCCC(CCCCCC/C=C/[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)NC(=O)C)O)O)O)O |
| InChI | InChI=1S/C22H41NO7/c1-3-4-5-10-13-17(25)14-11-8-6-7-9-12-15-18(26)20(27)21(28)19(22(29)30)23-16(2)24/h12,15,17-21,25-28H,3-11,13-14H2,1-2H3,(H,23,24)(H,29,30)/b15-12+/t17?,18-,19-,20+,21+/m0/s1 |
| InChI Key | VKFZVQCKAPPEFZ-LNBSYBDWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H41NO7 |
| Molecular Weight | 431.60 g/mol |
| Exact Mass | 431.28830265 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 2.70 |
| (E,2S,3R,4R,5S)-2-Acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid |
| NCGC00381188-01!(E,2S,3R,4R,5S)-2-acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.47% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.22% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.31% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.98% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.51% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.41% | 92.08% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.15% | 92.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.34% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.96% | 89.63% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 87.74% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.42% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.16% | 94.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.70% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.01% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.85% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.75% | 89.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.68% | 97.21% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.63% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.06% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.65% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.52% | 82.50% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.15% | 92.29% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.07% | 95.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.96% | 96.47% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 82.27% | 95.93% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.78% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.46% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.29% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.87% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10071416 |
| LOTUS | LTS0214076 |
| wikiData | Q75065575 |