N-(1-(2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl)-2 hydroxyethyl) stearamide
| Internal ID | 1134a379-eaf4-460f-bd7a-abfc3008124b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | N-[1-(2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl)-2-hydroxyethyl]octadecanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H71NO4/c1-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-34(39)37-32(31-38)35-33(40-36(3,4)41-35)29-27-25-23-21-14-12-10-8-6-2/h32-33,35,38H,5-31H2,1-4H3,(H,37,39) |
| InChI Key | YSGBEFDGBKQJTK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H71NO4 |
| Molecular Weight | 582.00 g/mol |
| Exact Mass | 581.53830975 g/mol |
| Topological Polar Surface Area (TPSA) | 67.80 Ų |
| XlogP | 13.20 |
| Atomic LogP (AlogP) | 10.17 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 29 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7693 | 76.93% |
| Caco-2 | - | 0.8069 | 80.69% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7340 | 73.40% |
| OATP2B1 inhibitior | - | 0.5601 | 56.01% |
| OATP1B1 inhibitior | + | 0.8947 | 89.47% |
| OATP1B3 inhibitior | + | 0.9152 | 91.52% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7818 | 78.18% |
| P-glycoprotein inhibitior | + | 0.6190 | 61.90% |
| P-glycoprotein substrate | - | 0.5528 | 55.28% |
| CYP3A4 substrate | + | 0.5764 | 57.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8664 | 86.64% |
| CYP3A4 inhibition | - | 0.5645 | 56.45% |
| CYP2C9 inhibition | - | 0.8696 | 86.96% |
| CYP2C19 inhibition | - | 0.8870 | 88.70% |
| CYP2D6 inhibition | - | 0.8812 | 88.12% |
| CYP1A2 inhibition | - | 0.8906 | 89.06% |
| CYP2C8 inhibition | - | 0.8053 | 80.53% |
| CYP inhibitory promiscuity | - | 0.8590 | 85.90% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6343 | 63.43% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.8584 | 85.84% |
| Skin irritation | - | 0.8148 | 81.48% |
| Skin corrosion | - | 0.9394 | 93.94% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6844 | 68.44% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5333 | 53.33% |
| skin sensitisation | - | 0.8606 | 86.06% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5170 | 51.70% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5616 | 56.16% |
| Acute Oral Toxicity (c) | III | 0.6246 | 62.46% |
| Estrogen receptor binding | + | 0.6995 | 69.95% |
| Androgen receptor binding | - | 0.5294 | 52.94% |
| Thyroid receptor binding | - | 0.5940 | 59.40% |
| Glucocorticoid receptor binding | - | 0.4717 | 47.17% |
| Aromatase binding | - | 0.5101 | 51.01% |
| PPAR gamma | + | 0.5839 | 58.39% |
| Honey bee toxicity | - | 0.9316 | 93.16% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6849 | 68.49% |
| Fish aquatic toxicity | + | 0.6698 | 66.98% |
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 | 99.42% | 89.63% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.00% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.97% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.30% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.48% | 98.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.04% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.22% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.81% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.59% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.49% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.01% | 96.61% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.74% | 92.88% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.58% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.31% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.30% | 92.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.49% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.27% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.87% | 91.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.41% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.51% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.83% | 96.95% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.82% | 96.90% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.36% | 96.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.44% | 91.81% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.04% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.95% | 89.05% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.75% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.97% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.96% | 94.73% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.13% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.07% | 99.23% |
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 | 139585055 |
| LOTUS | LTS0045097 |
| wikiData | Q77381754 |