N-(1,3-dihydroxy-4-oxoheptadecan-2-yl)docosanamide
| Internal ID | b15b470b-1dfc-4e92-b116-bd701e636927 |
| Taxonomy | Lipids and lipid-like molecules > Sphingolipids > Ceramides |
| IUPAC Name | N-(1,3-dihydroxy-4-oxoheptadecan-2-yl)docosanamide |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C(=O)CCCCCCCCCCCCC)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C(=O)CCCCCCCCCCCCC)O |
| InChI | InChI=1S/C39H77NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-38(43)40-36(35-41)39(44)37(42)33-31-29-27-25-23-14-12-10-8-6-4-2/h36,39,41,44H,3-35H2,1-2H3,(H,40,43) |
| InChI Key | VFFLBVDTTUJBRO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H77NO4 |
| Molecular Weight | 624.00 g/mol |
| Exact Mass | 623.58525994 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 14.80 |
| Atomic LogP (AlogP) | 10.92 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 36 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7417 | 74.17% |
| Caco-2 | - | 0.8225 | 82.25% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8121 | 81.21% |
| OATP2B1 inhibitior | + | 0.5773 | 57.73% |
| OATP1B1 inhibitior | + | 0.9284 | 92.84% |
| OATP1B3 inhibitior | + | 0.9176 | 91.76% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9041 | 90.41% |
| BSEP inhibitior | + | 0.6865 | 68.65% |
| P-glycoprotein inhibitior | + | 0.5850 | 58.50% |
| P-glycoprotein substrate | - | 0.7001 | 70.01% |
| CYP3A4 substrate | - | 0.5845 | 58.45% |
| CYP2C9 substrate | - | 0.8080 | 80.80% |
| CYP2D6 substrate | - | 0.8340 | 83.40% |
| CYP3A4 inhibition | - | 0.8304 | 83.04% |
| CYP2C9 inhibition | - | 0.7794 | 77.94% |
| CYP2C19 inhibition | - | 0.8837 | 88.37% |
| CYP2D6 inhibition | - | 0.7122 | 71.22% |
| CYP1A2 inhibition | - | 0.6796 | 67.96% |
| CYP2C8 inhibition | - | 0.9768 | 97.68% |
| CYP inhibitory promiscuity | - | 0.9174 | 91.74% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7284 | 72.84% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.7917 | 79.17% |
| Skin irritation | - | 0.9044 | 90.44% |
| Skin corrosion | - | 0.9877 | 98.77% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5448 | 54.48% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5291 | 52.91% |
| skin sensitisation | - | 0.9280 | 92.80% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.7798 | 77.98% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4859 | 48.59% |
| Acute Oral Toxicity (c) | III | 0.6735 | 67.35% |
| Estrogen receptor binding | + | 0.6563 | 65.63% |
| Androgen receptor binding | - | 0.8399 | 83.99% |
| Thyroid receptor binding | - | 0.5489 | 54.89% |
| Glucocorticoid receptor binding | - | 0.4914 | 49.14% |
| Aromatase binding | - | 0.5240 | 52.40% |
| PPAR gamma | + | 0.5672 | 56.72% |
| Honey bee toxicity | - | 0.9772 | 97.72% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5604 | 56.04% |
| Fish aquatic toxicity | - | 0.5791 | 57.91% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.81% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.56% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.55% | 83.82% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.47% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.10% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.73% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.69% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.56% | 98.03% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.62% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.60% | 96.47% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.40% | 92.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.30% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.78% | 90.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.80% | 91.81% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.47% | 87.45% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 84.14% | 95.93% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 84.11% | 89.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.80% | 92.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.28% | 90.71% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.51% | 85.94% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 81.56% | 96.67% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.33% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.27% | 91.19% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.02% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.00% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.96% | 91.11% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.38% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.19% | 94.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.14% | 82.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14702933 |
| LOTUS | LTS0058537 |
| wikiData | Q105285238 |