SM(d18:0/18:1(9Z))
| Internal ID | 2661850b-51b5-496f-961d-8f7f0265c16c |
| Taxonomy | Lipids and lipid-like molecules > Sphingolipids > Phosphosphingolipids |
| IUPAC Name | [(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,39-40,44H,6-19,22-38H2,1-5H3,(H-,42,45,46,47)/b21-20-/t39-,40+/m0/s1 |
| InChI Key | XYLWKHKCYHMVMA-RVPJYPCXSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C41H83N2O6P |
| Molecular Weight | 731.10 g/mol |
| Exact Mass | 730.59887537 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 12.90 |
| Atomic LogP (AlogP) | 10.56 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 38 |
| SM(d18:0/18:1(9Z)) |
| N-(9Z-octadecenoyl)-sphinganine-1-phosphocholine |
| CHEBI:134074 |
| N-oleoylsphinganine-1-phosphocholine |
| LMSP03010031 |
| sphingomyelin (d18:0/18:1(9Z)) |
| SM(d18:0/18:1) |
| N-[(9Z)-octadecenoyl]sphinganine-1-phosphocholine |
| N-[(9Z)-octadecenoyl]dihydrsphingosine-1-phosphocholine |
| (2-{[(2S,3R)-3-hydroxy-2-[(9Z)-octadec-9-enamido]octadecyl phosphonato]oxy}ethyl)trimethylazanium |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8633 | 86.33% |
| Caco-2 | - | 0.8373 | 83.73% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.5546 | 55.46% |
| OATP2B1 inhibitior | - | 0.5652 | 56.52% |
| OATP1B1 inhibitior | + | 0.8977 | 89.77% |
| OATP1B3 inhibitior | + | 0.9325 | 93.25% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8503 | 85.03% |
| P-glycoprotein inhibitior | + | 0.6965 | 69.65% |
| P-glycoprotein substrate | + | 0.5385 | 53.85% |
| CYP3A4 substrate | + | 0.6421 | 64.21% |
| CYP2C9 substrate | - | 0.8026 | 80.26% |
| CYP2D6 substrate | - | 0.8298 | 82.98% |
| CYP3A4 inhibition | + | 0.6104 | 61.04% |
| CYP2C9 inhibition | - | 0.8393 | 83.93% |
| CYP2C19 inhibition | - | 0.5269 | 52.69% |
| CYP2D6 inhibition | - | 0.8801 | 88.01% |
| CYP1A2 inhibition | - | 0.8510 | 85.10% |
| CYP2C8 inhibition | - | 0.6490 | 64.90% |
| CYP inhibitory promiscuity | - | 0.9820 | 98.20% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.5221 | 52.21% |
| Eye corrosion | - | 0.9617 | 96.17% |
| Eye irritation | - | 0.8824 | 88.24% |
| Skin irritation | - | 0.7938 | 79.38% |
| Skin corrosion | - | 0.9175 | 91.75% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5999 | 59.99% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.8375 | 83.75% |
| skin sensitisation | - | 0.8626 | 86.26% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.4904 | 49.04% |
| Acute Oral Toxicity (c) | III | 0.5035 | 50.35% |
| Estrogen receptor binding | + | 0.7492 | 74.92% |
| Androgen receptor binding | - | 0.6158 | 61.58% |
| Thyroid receptor binding | - | 0.5089 | 50.89% |
| Glucocorticoid receptor binding | + | 0.5819 | 58.19% |
| Aromatase binding | + | 0.5736 | 57.36% |
| PPAR gamma | + | 0.6153 | 61.53% |
| Honey bee toxicity | - | 0.8486 | 84.86% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7224 | 72.24% |
| Fish aquatic toxicity | + | 0.8291 | 82.91% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.43% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 99.11% | 97.29% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.08% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.73% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 97.77% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.67% | 96.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.66% | 94.66% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.90% | 92.08% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 93.28% | 92.12% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.12% | 93.56% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 91.61% | 97.29% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 90.15% | 91.81% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.22% | 92.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.78% | 96.90% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.91% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.85% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.45% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.62% | 100.00% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 86.43% | 91.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.01% | 91.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.89% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.16% | 95.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.78% | 96.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.72% | 85.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.30% | 93.03% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.13% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.11% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.69% | 94.45% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.99% | 97.00% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.94% | 80.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.56% | 96.47% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.74% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.68% | 91.19% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.17% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.09% | 90.20% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44260139 |
| LOTUS | LTS0013646 |
| wikiData | Q105344554 |