N-(1,3-dihydroxynonadecan-2-yl)docosanamide
| Internal ID | 2f35cdcc-dd5a-4238-91c2-b108e25c2c8b |
| Taxonomy | Lipids and lipid-like molecules > Sphingolipids > Ceramides |
| IUPAC Name | N-(1,3-dihydroxynonadecan-2-yl)docosanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H83NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,42,45) |
| InChI Key | ULKCTHLQFXSUCD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H83NO3 |
| Molecular Weight | 638.10 g/mol |
| Exact Mass | 637.63729551 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 17.20 |
| Atomic LogP (AlogP) | 12.52 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 38 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9564 | 95.64% |
| Caco-2 | - | 0.8186 | 81.86% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8007 | 80.07% |
| OATP2B1 inhibitior | + | 0.5746 | 57.46% |
| OATP1B1 inhibitior | + | 0.9441 | 94.41% |
| OATP1B3 inhibitior | + | 0.9326 | 93.26% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8791 | 87.91% |
| BSEP inhibitior | + | 0.6511 | 65.11% |
| P-glycoprotein inhibitior | - | 0.4714 | 47.14% |
| P-glycoprotein substrate | - | 0.7307 | 73.07% |
| CYP3A4 substrate | - | 0.5532 | 55.32% |
| CYP2C9 substrate | - | 0.6147 | 61.47% |
| CYP2D6 substrate | - | 0.8323 | 83.23% |
| CYP3A4 inhibition | - | 0.8595 | 85.95% |
| CYP2C9 inhibition | - | 0.5780 | 57.80% |
| CYP2C19 inhibition | - | 0.8485 | 84.85% |
| CYP2D6 inhibition | + | 0.7844 | 78.44% |
| CYP1A2 inhibition | + | 0.8104 | 81.04% |
| CYP2C8 inhibition | - | 0.9726 | 97.26% |
| CYP inhibitory promiscuity | - | 0.7650 | 76.50% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.7174 | 71.74% |
| Eye corrosion | - | 0.9648 | 96.48% |
| Eye irritation | - | 0.7871 | 78.71% |
| Skin irritation | - | 0.8806 | 88.06% |
| Skin corrosion | - | 0.9815 | 98.15% |
| Ames mutagenesis | - | 0.9800 | 98.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5813 | 58.13% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5959 | 59.59% |
| skin sensitisation | - | 0.9391 | 93.91% |
| Respiratory toxicity | - | 0.8778 | 87.78% |
| Reproductive toxicity | - | 0.7170 | 71.70% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5594 | 55.94% |
| Acute Oral Toxicity (c) | III | 0.6881 | 68.81% |
| Estrogen receptor binding | + | 0.5856 | 58.56% |
| Androgen receptor binding | - | 0.8717 | 87.17% |
| Thyroid receptor binding | - | 0.5420 | 54.20% |
| Glucocorticoid receptor binding | - | 0.5174 | 51.74% |
| Aromatase binding | - | 0.5192 | 51.92% |
| PPAR gamma | + | 0.6031 | 60.31% |
| Honey bee toxicity | - | 0.9850 | 98.50% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6104 | 61.04% |
| Fish aquatic toxicity | - | 0.6649 | 66.49% |
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 | 98.72% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.32% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.77% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.66% | 97.29% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.49% | 83.82% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.51% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.75% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.42% | 98.03% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.61% | 85.94% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.33% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.57% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.42% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.26% | 91.81% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 87.06% | 95.93% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.40% | 92.50% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.07% | 92.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.03% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.65% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.66% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.26% | 96.47% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.11% | 91.24% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.06% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.25% | 94.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.25% | 96.90% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.35% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 20982024 |
| LOTUS | LTS0121584 |
| wikiData | Q105275181 |