Cer 18:0;2O/17:0;(2OH)
| Internal ID | bbcd27e4-c45b-481f-b666-9e4012172ad7 |
| Taxonomy | Lipids and lipid-like molecules > Sphingolipids > Ceramides > Long-chain ceramides |
| IUPAC Name | N-(1,3-dihydroxyoctadecan-2-yl)-2-hydroxyheptadecanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)32(31-37)36-35(40)34(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-34,37-39H,3-31H2,1-2H3,(H,36,40) |
| InChI Key | SKUYODQAHZTUFS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H71NO4 |
| Molecular Weight | 569.90 g/mol |
| Exact Mass | 569.53830975 g/mol |
| Topological Polar Surface Area (TPSA) | 89.80 Ų |
| XlogP | 13.20 |
| Atomic LogP (AlogP) | 9.15 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 32 |
| Cer 18:0;2O/17:0;(2OH) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8401 | 84.01% |
| Caco-2 | - | 0.8163 | 81.63% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7822 | 78.22% |
| OATP2B1 inhibitior | + | 0.5736 | 57.36% |
| OATP1B1 inhibitior | + | 0.9464 | 94.64% |
| OATP1B3 inhibitior | + | 0.9211 | 92.11% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9041 | 90.41% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.5054 | 50.54% |
| P-glycoprotein substrate | - | 0.6892 | 68.92% |
| CYP3A4 substrate | - | 0.5401 | 54.01% |
| CYP2C9 substrate | - | 0.6147 | 61.47% |
| CYP2D6 substrate | - | 0.8323 | 83.23% |
| CYP3A4 inhibition | - | 0.8338 | 83.38% |
| CYP2C9 inhibition | - | 0.7144 | 71.44% |
| CYP2C19 inhibition | - | 0.8521 | 85.21% |
| CYP2D6 inhibition | + | 0.5174 | 51.74% |
| CYP1A2 inhibition | + | 0.5847 | 58.47% |
| CYP2C8 inhibition | - | 0.9648 | 96.48% |
| CYP inhibitory promiscuity | - | 0.8434 | 84.34% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7425 | 74.25% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.7714 | 77.14% |
| Skin irritation | - | 0.8827 | 88.27% |
| Skin corrosion | - | 0.9846 | 98.46% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6298 | 62.98% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6009 | 60.09% |
| skin sensitisation | - | 0.9259 | 92.59% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.6851 | 68.51% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5217 | 52.17% |
| Acute Oral Toxicity (c) | III | 0.6867 | 68.67% |
| Estrogen receptor binding | + | 0.6419 | 64.19% |
| Androgen receptor binding | - | 0.6722 | 67.22% |
| Thyroid receptor binding | - | 0.5173 | 51.73% |
| Glucocorticoid receptor binding | + | 0.5447 | 54.47% |
| Aromatase binding | + | 0.5476 | 54.76% |
| PPAR gamma | + | 0.5485 | 54.85% |
| Honey bee toxicity | - | 0.9851 | 98.51% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5901 | 59.01% |
| Fish aquatic toxicity | - | 0.6768 | 67.68% |
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 | 98.12% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.69% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 97.01% | 92.86% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.53% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.31% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.72% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.07% | 93.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.66% | 89.63% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.15% | 91.81% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.02% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.71% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.86% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.20% | 91.24% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.64% | 92.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.16% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.13% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.43% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.42% | 85.94% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.37% | 87.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.27% | 98.03% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.58% | 92.29% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 80.97% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 18625184 |
| LOTUS | LTS0151381 |
| wikiData | Q104197396 |