N-(1,3,4-trihydroxy-23-methyltetracosan-2-yl)hexadecanamide
| Internal ID | 10effc3f-0618-4b76-a4c1-89bc0345d6a8 |
| Taxonomy | Lipids and lipid-like molecules > Sphingolipids > Ceramides > Phytoceramides |
| IUPAC Name | N-(1,3,4-trihydroxy-23-methyltetracosan-2-yl)hexadecanamide |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)NC(CO)C(C(CCCCCCCCCCCCCCCCCCC(C)C)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)NC(CO)C(C(CCCCCCCCCCCCCCCCCCC(C)C)O)O |
| InChI | InChI=1S/C41H83NO4/c1-4-5-6-7-8-9-10-15-20-23-26-29-32-35-40(45)42-38(36-43)41(46)39(44)34-31-28-25-22-19-17-14-12-11-13-16-18-21-24-27-30-33-37(2)3/h37-39,41,43-44,46H,4-36H2,1-3H3,(H,42,45) |
| InChI Key | INVRYGQOVHOMJU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H83NO4 |
| Molecular Weight | 654.10 g/mol |
| Exact Mass | 653.63221013 g/mol |
| Topological Polar Surface Area (TPSA) | 89.80 Ų |
| XlogP | 15.70 |
| Atomic LogP (AlogP) | 11.34 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 37 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8741 | 87.41% |
| Caco-2 | - | 0.8306 | 83.06% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7995 | 79.95% |
| OATP2B1 inhibitior | + | 0.5744 | 57.44% |
| OATP1B1 inhibitior | + | 0.9356 | 93.56% |
| OATP1B3 inhibitior | + | 0.9104 | 91.04% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7791 | 77.91% |
| BSEP inhibitior | + | 0.7170 | 71.70% |
| P-glycoprotein inhibitior | - | 0.4550 | 45.50% |
| P-glycoprotein substrate | - | 0.5574 | 55.74% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8415 | 84.15% |
| CYP3A4 inhibition | - | 0.7210 | 72.10% |
| CYP2C9 inhibition | - | 0.7528 | 75.28% |
| CYP2C19 inhibition | - | 0.8630 | 86.30% |
| CYP2D6 inhibition | - | 0.6863 | 68.63% |
| CYP1A2 inhibition | - | 0.6696 | 66.96% |
| CYP2C8 inhibition | - | 0.9390 | 93.90% |
| CYP inhibitory promiscuity | - | 0.8443 | 84.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.7206 | 72.06% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.8353 | 83.53% |
| Skin irritation | - | 0.8797 | 87.97% |
| Skin corrosion | - | 0.9806 | 98.06% |
| Ames mutagenesis | - | 0.9600 | 96.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6262 | 62.62% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5834 | 58.34% |
| skin sensitisation | - | 0.8950 | 89.50% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5320 | 53.20% |
| Acute Oral Toxicity (c) | III | 0.6656 | 66.56% |
| Estrogen receptor binding | + | 0.6181 | 61.81% |
| Androgen receptor binding | - | 0.7572 | 75.72% |
| Thyroid receptor binding | - | 0.5568 | 55.68% |
| Glucocorticoid receptor binding | - | 0.5085 | 50.85% |
| Aromatase binding | + | 0.5317 | 53.17% |
| PPAR gamma | + | 0.5902 | 59.02% |
| Honey bee toxicity | - | 0.9818 | 98.18% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5604 | 56.04% |
| Fish aquatic toxicity | - | 0.6070 | 60.70% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.01% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.94% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.93% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 98.64% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.13% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.13% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.27% | 93.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.90% | 98.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.31% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.00% | 96.47% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.95% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.80% | 85.94% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.69% | 92.08% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 87.96% | 87.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.60% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.49% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.02% | 98.05% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.91% | 91.81% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.68% | 94.73% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.93% | 95.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.07% | 93.31% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 82.83% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.58% | 91.24% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.70% | 98.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.61% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.50% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.23% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74336823 |
| LOTUS | LTS0214657 |
| wikiData | Q105385837 |