ethyl N-[(2R,3R,26S,27S)-27-amino-3,26-dihydroxy-11-oxooctacosan-2-yl]carbamate
| Internal ID | dff34ec5-d6c5-4ad2-88ba-1a08c81b32f1 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Alkanolamines > 1,2-aminoalcohols |
| IUPAC Name | ethyl N-[(2R,3R,26S,27S)-27-amino-3,26-dihydroxy-11-oxooctacosan-2-yl]carbamate |
| SMILES (Canonical) | CCOC(=O)NC(C)C(CCCCCCCC(=O)CCCCCCCCCCCCCCC(C(C)N)O)O |
| SMILES (Isomeric) | CCOC(=O)N[C@H](C)[C@@H](CCCCCCCC(=O)CCCCCCCCCCCCCC[C@@H]([C@H](C)N)O)O |
| InChI | InChI=1S/C31H62N2O5/c1-4-38-31(37)33-27(3)30(36)25-21-17-13-15-19-23-28(34)22-18-14-11-9-7-5-6-8-10-12-16-20-24-29(35)26(2)32/h26-27,29-30,35-36H,4-25,32H2,1-3H3,(H,33,37)/t26-,27+,29-,30+/m0/s1 |
| InChI Key | ZBZUNILXFISMQM-GCRMGGTCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H62N2O5 |
| Molecular Weight | 542.80 g/mol |
| Exact Mass | 542.46587308 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 6.95 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 27 |
| There are no found synonyms. |
![2D Structure of ethyl N-[(2R,3R,26S,27S)-27-amino-3,26-dihydroxy-11-oxooctacosan-2-yl]carbamate](https://plantaedb.com/storage/docs/compounds/2023/11/ethyl-n-2r3r26s27s-27-amino-326-dihydroxy-11-oxooctacosan-2-ylcarbamate.jpg "2D Structure of ethyl N-[(2R,3R,26S,27S)-27-amino-3,26-dihydroxy-11-oxooctacosan-2-yl]carbamate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8763 | 87.63% |
| Caco-2 | - | 0.8021 | 80.21% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8329 | 83.29% |
| OATP2B1 inhibitior | - | 0.5648 | 56.48% |
| OATP1B1 inhibitior | + | 0.9462 | 94.62% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7530 | 75.30% |
| P-glycoprotein inhibitior | - | 0.4407 | 44.07% |
| P-glycoprotein substrate | - | 0.7591 | 75.91% |
| CYP3A4 substrate | + | 0.5249 | 52.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6570 | 65.70% |
| CYP3A4 inhibition | - | 0.7655 | 76.55% |
| CYP2C9 inhibition | - | 0.8875 | 88.75% |
| CYP2C19 inhibition | - | 0.8463 | 84.63% |
| CYP2D6 inhibition | - | 0.9045 | 90.45% |
| CYP1A2 inhibition | - | 0.7387 | 73.87% |
| CYP2C8 inhibition | - | 0.9278 | 92.78% |
| CYP inhibitory promiscuity | - | 0.9441 | 94.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6381 | 63.81% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.8934 | 89.34% |
| Skin irritation | - | 0.8795 | 87.95% |
| Skin corrosion | - | 0.9586 | 95.86% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5480 | 54.80% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5469 | 54.69% |
| skin sensitisation | - | 0.9143 | 91.43% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5886 | 58.86% |
| Acute Oral Toxicity (c) | III | 0.7325 | 73.25% |
| Estrogen receptor binding | + | 0.5312 | 53.12% |
| Androgen receptor binding | - | 0.8349 | 83.49% |
| Thyroid receptor binding | - | 0.5430 | 54.30% |
| Glucocorticoid receptor binding | + | 0.5485 | 54.85% |
| Aromatase binding | - | 0.4896 | 48.96% |
| PPAR gamma | - | 0.4834 | 48.34% |
| Honey bee toxicity | - | 0.9030 | 90.30% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5276 | 52.76% |
| Fish aquatic toxicity | + | 0.8665 | 86.65% |
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 | 99.92% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.92% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 96.54% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.90% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.85% | 97.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.68% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.83% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.43% | 93.56% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.41% | 95.71% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.67% | 95.58% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.39% | 100.00% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 88.25% | 95.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.09% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.14% | 94.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.03% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.93% | 100.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.26% | 87.45% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.18% | 94.45% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.75% | 93.18% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.74% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.56% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.53% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162899192 |
| LOTUS | LTS0059703 |
| wikiData | Q105370918 |