CerP(d18:1/16:0)
| Internal ID | f7a4609f-9d69-4ec4-8411-1937117ff0c2 |
| Taxonomy | Lipids and lipid-like molecules > Sphingolipids > Phosphosphingolipids |
| IUPAC Name | [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] dihydrogen phosphate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)O)C(C=CCCCCCCCCCCCCC)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O |
| InChI | InChI=1S/C34H68NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41-42(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36H,3-26,28,30-31H2,1-2H3,(H,35,37)(H2,38,39,40)/b29-27+/t32-,33+/m0/s1 |
| InChI Key | UNRULDRRONAKLU-TURZORIXSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C34H68NO6P |
| Molecular Weight | 617.90 g/mol |
| Exact Mass | 617.47842589 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 11.80 |
| Atomic LogP (AlogP) | 9.68 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 32 |
| C16 CerP |
| N-(hexadecanoyl)-sphing-4-enine-1-phosphate |
| N-hexadecanoylsphingosine 1-phosphate |
| [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] dihydrogen phosphate |
| (2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate |
| N-hexadecanoylsphing-4-enine-1-phosphate |
| LMSP02050002 |
| SCHEMBL12451633 |
| CHEBI:73145 |
| N-palmitoylsphingosine 1-phosphate |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7276 | 72.76% |
| Caco-2 | - | 0.8518 | 85.18% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8349 | 83.49% |
| OATP2B1 inhibitior | - | 0.5663 | 56.63% |
| OATP1B1 inhibitior | + | 0.8595 | 85.95% |
| OATP1B3 inhibitior | + | 0.9372 | 93.72% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7126 | 71.26% |
| P-glycoprotein inhibitior | + | 0.6049 | 60.49% |
| P-glycoprotein substrate | - | 0.7828 | 78.28% |
| CYP3A4 substrate | + | 0.5603 | 56.03% |
| CYP2C9 substrate | + | 0.5898 | 58.98% |
| CYP2D6 substrate | - | 0.8381 | 83.81% |
| CYP3A4 inhibition | - | 0.6922 | 69.22% |
| CYP2C9 inhibition | - | 0.7872 | 78.72% |
| CYP2C19 inhibition | - | 0.7104 | 71.04% |
| CYP2D6 inhibition | - | 0.8501 | 85.01% |
| CYP1A2 inhibition | - | 0.7366 | 73.66% |
| CYP2C8 inhibition | - | 0.8178 | 81.78% |
| CYP inhibitory promiscuity | - | 0.8815 | 88.15% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.6041 | 60.41% |
| Eye corrosion | - | 0.9150 | 91.50% |
| Eye irritation | - | 0.8697 | 86.97% |
| Skin irritation | - | 0.7797 | 77.97% |
| Skin corrosion | - | 0.8736 | 87.36% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6551 | 65.51% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.6216 | 62.16% |
| skin sensitisation | - | 0.8694 | 86.94% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6346 | 63.46% |
| Acute Oral Toxicity (c) | III | 0.4954 | 49.54% |
| Estrogen receptor binding | + | 0.6990 | 69.90% |
| Androgen receptor binding | - | 0.7353 | 73.53% |
| Thyroid receptor binding | - | 0.5316 | 53.16% |
| Glucocorticoid receptor binding | - | 0.5053 | 50.53% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5714 | 57.14% |
| Honey bee toxicity | - | 0.8504 | 85.04% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6353 | 63.53% |
| Fish aquatic toxicity | + | 0.9348 | 93.48% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 99.56% | 97.29% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.13% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.76% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 98.00% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.92% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.48% | 85.94% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.74% | 95.17% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 94.64% | 94.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.96% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.49% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 93.29% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.37% | 92.08% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.74% | 92.50% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.08% | 91.81% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.99% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.29% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.90% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.85% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.71% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.44% | 91.11% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.33% | 89.50% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.30% | 91.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.66% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.41% | 91.19% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.78% | 98.03% |
| CHEMBL4333 | P21453 | Sphingosine 1-phosphate receptor Edg-1 | 82.77% | 96.99% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.72% | 82.50% |
| CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 82.35% | 98.57% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.28% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.70% | 96.47% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.47% | 93.31% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 80.01% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5283581 |
| LOTUS | LTS0007223 |
| wikiData | Q27140346 |