N-[(E,2S,3R)-1,3-dihydroxy-19-methylicos-4-en-2-yl]docosanamide
| Internal ID | 4046bf60-b26b-4d77-a420-a0864c55001a |
| Taxonomy | Lipids and lipid-like molecules > Sphingolipids > Ceramides |
| IUPAC Name | N-[(E,2S,3R)-1,3-dihydroxy-19-methylicos-4-en-2-yl]docosanamide |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCCC(C)C)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCCC(C)C)O |
| InChI | InChI=1S/C43H85NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-35-38-43(47)44-41(39-45)42(46)37-34-31-28-25-22-19-17-18-21-24-27-30-33-36-40(2)3/h34,37,40-42,45-46H,4-33,35-36,38-39H2,1-3H3,(H,44,47)/b37-34+/t41-,42+/m0/s1 |
| InChI Key | GYZKYMROPRXLNV-KTSAFCHVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C43H85NO3 |
| Molecular Weight | 664.10 g/mol |
| Exact Mass | 663.65294557 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 17.50 |
| Atomic LogP (AlogP) | 12.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 38 |
| There are no found synonyms. |
![2D Structure of N-[(E,2S,3R)-1,3-dihydroxy-19-methylicos-4-en-2-yl]docosanamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-e2s3r-13-dihydroxy-19-methylicos-4-en-2-yldocosanamide.jpg "2D Structure of N-[(E,2S,3R)-1,3-dihydroxy-19-methylicos-4-en-2-yl]docosanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9745 | 97.45% |
| Caco-2 | - | 0.8361 | 83.61% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8242 | 82.42% |
| OATP2B1 inhibitior | - | 0.5670 | 56.70% |
| OATP1B1 inhibitior | + | 0.8830 | 88.30% |
| OATP1B3 inhibitior | + | 0.9259 | 92.59% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7791 | 77.91% |
| BSEP inhibitior | + | 0.9045 | 90.45% |
| P-glycoprotein inhibitior | + | 0.6071 | 60.71% |
| P-glycoprotein substrate | - | 0.7046 | 70.46% |
| CYP3A4 substrate | + | 0.5186 | 51.86% |
| CYP2C9 substrate | - | 0.7904 | 79.04% |
| CYP2D6 substrate | - | 0.8503 | 85.03% |
| CYP3A4 inhibition | - | 0.6286 | 62.86% |
| CYP2C9 inhibition | - | 0.5355 | 53.55% |
| CYP2C19 inhibition | - | 0.8352 | 83.52% |
| CYP2D6 inhibition | + | 0.7024 | 70.24% |
| CYP1A2 inhibition | + | 0.6938 | 69.38% |
| CYP2C8 inhibition | - | 0.8837 | 88.37% |
| CYP inhibitory promiscuity | - | 0.6454 | 64.54% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6851 | 68.51% |
| Eye corrosion | - | 0.9660 | 96.60% |
| Eye irritation | - | 0.8647 | 86.47% |
| Skin irritation | - | 0.8179 | 81.79% |
| Skin corrosion | - | 0.9625 | 96.25% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3641 | 36.41% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5915 | 59.15% |
| skin sensitisation | - | 0.9251 | 92.51% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4760 | 47.60% |
| Acute Oral Toxicity (c) | III | 0.6190 | 61.90% |
| Estrogen receptor binding | + | 0.6899 | 68.99% |
| Androgen receptor binding | - | 0.8254 | 82.54% |
| Thyroid receptor binding | - | 0.5820 | 58.20% |
| Glucocorticoid receptor binding | - | 0.5148 | 51.48% |
| Aromatase binding | - | 0.5465 | 54.65% |
| PPAR gamma | + | 0.5838 | 58.38% |
| Honey bee toxicity | - | 0.9676 | 96.76% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5734 | 57.34% |
| Fish aquatic toxicity | - | 0.3827 | 38.27% |
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 | 99.79% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.17% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.67% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 98.16% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.91% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.24% | 92.86% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.76% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.94% | 85.94% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.24% | 96.47% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.23% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.72% | 90.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.68% | 98.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.39% | 96.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.18% | 91.81% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.15% | 89.34% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.87% | 95.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.80% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.74% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.62% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.61% | 92.88% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.18% | 91.11% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.75% | 91.24% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 85.62% | 86.67% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.02% | 87.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.90% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.42% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.57% | 96.00% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 83.33% | 95.93% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.24% | 92.50% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.20% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.12% | 91.19% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.97% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.75% | 98.75% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.56% | 93.31% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.39% | 96.90% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.32% | 82.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.06% | 83.82% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.53% | 96.95% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 80.24% | 96.67% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.21% | 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.
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| There are no matching plants. |
| PubChem | 163026621 |
| LOTUS | LTS0149221 |
| wikiData | Q105024277 |