(11S)-N-(1,3-dihydroxypropan-2-yl)-11-methyloctadecanamide
| Internal ID | d1b08351-4f80-4292-8832-b4540c786c4a |
| Taxonomy | Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids |
| IUPAC Name | (11S)-N-(1,3-dihydroxypropan-2-yl)-11-methyloctadecanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H45NO3/c1-3-4-5-9-12-15-20(2)16-13-10-7-6-8-11-14-17-22(26)23-21(18-24)19-25/h20-21,24-25H,3-19H2,1-2H3,(H,23,26)/t20-/m0/s1 |
| InChI Key | UGSNCUBVHQGYKO-FQEVSTJZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H45NO3 |
| Molecular Weight | 371.60 g/mol |
| Exact Mass | 371.33994430 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 4.96 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9361 | 93.61% |
| Caco-2 | - | 0.6601 | 66.01% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6267 | 62.67% |
| OATP2B1 inhibitior | - | 0.8495 | 84.95% |
| OATP1B1 inhibitior | + | 0.9339 | 93.39% |
| OATP1B3 inhibitior | + | 0.9349 | 93.49% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9541 | 95.41% |
| BSEP inhibitior | - | 0.7364 | 73.64% |
| P-glycoprotein inhibitior | - | 0.7449 | 74.49% |
| P-glycoprotein substrate | - | 0.6510 | 65.10% |
| CYP3A4 substrate | - | 0.5533 | 55.33% |
| CYP2C9 substrate | + | 0.6025 | 60.25% |
| CYP2D6 substrate | - | 0.8532 | 85.32% |
| CYP3A4 inhibition | - | 0.8854 | 88.54% |
| CYP2C9 inhibition | - | 0.7293 | 72.93% |
| CYP2C19 inhibition | - | 0.8866 | 88.66% |
| CYP2D6 inhibition | - | 0.5694 | 56.94% |
| CYP1A2 inhibition | + | 0.7923 | 79.23% |
| CYP2C8 inhibition | - | 0.9737 | 97.37% |
| CYP inhibitory promiscuity | - | 0.8971 | 89.71% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6634 | 66.34% |
| Eye corrosion | - | 0.9261 | 92.61% |
| Eye irritation | - | 0.6100 | 61.00% |
| Skin irritation | - | 0.8365 | 83.65% |
| Skin corrosion | - | 0.9791 | 97.91% |
| Ames mutagenesis | - | 0.9900 | 99.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6272 | 62.72% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5377 | 53.77% |
| skin sensitisation | - | 0.9464 | 94.64% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.6726 | 67.26% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6262 | 62.62% |
| Acute Oral Toxicity (c) | III | 0.6968 | 69.68% |
| Estrogen receptor binding | - | 0.6076 | 60.76% |
| Androgen receptor binding | - | 0.8547 | 85.47% |
| Thyroid receptor binding | + | 0.6369 | 63.69% |
| Glucocorticoid receptor binding | - | 0.5153 | 51.53% |
| Aromatase binding | - | 0.6510 | 65.10% |
| PPAR gamma | + | 0.5542 | 55.42% |
| Honey bee toxicity | - | 0.9837 | 98.37% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6649 | 66.49% |
| Fish aquatic toxicity | - | 0.5901 | 59.01% |
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 | 98.79% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.67% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.47% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.39% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.28% | 92.86% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.52% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.47% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.80% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.12% | 96.09% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.77% | 92.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.50% | 96.47% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.07% | 91.81% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.37% | 95.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.26% | 89.34% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.25% | 87.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.85% | 92.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.50% | 90.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.64% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.06% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.01% | 96.90% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.82% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.73% | 97.79% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.07% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.73% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.44% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.43% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.19% | 96.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.09% | 85.94% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.08% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162927990 |
| LOTUS | LTS0218233 |
| wikiData | Q105272557 |