[1-[(2-Methoxy-2-oxoethyl)amino]-15-methyl-1-oxohexadecan-3-yl] 13-methyltetradec-4-enoate
| Internal ID | 11435611-f3e0-4d3f-80ff-006752cdc4c1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | [1-[(2-methoxy-2-oxoethyl)amino]-15-methyl-1-oxohexadecan-3-yl] 13-methyltetradec-4-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H65NO5/c1-30(2)24-20-16-12-8-6-10-14-18-22-26-32(28-33(37)36-29-35(39)40-5)41-34(38)27-23-19-15-11-7-9-13-17-21-25-31(3)4/h15,19,30-32H,6-14,16-18,20-29H2,1-5H3,(H,36,37) |
| InChI Key | MYRZBNIJAADTGN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H65NO5 |
| Molecular Weight | 579.90 g/mol |
| Exact Mass | 579.48627417 g/mol |
| Topological Polar Surface Area (TPSA) | 81.70 Ų |
| XlogP | 12.00 |
| Atomic LogP (AlogP) | 9.25 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 28 |
| There are no found synonyms. |
![2D Structure of [1-[(2-Methoxy-2-oxoethyl)amino]-15-methyl-1-oxohexadecan-3-yl] 13-methyltetradec-4-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/1-2-methoxy-2-oxoethylamino-15-methyl-1-oxohexadecan-3-yl-13-methyltetradec-4-enoate.jpg "2D Structure of [1-[(2-Methoxy-2-oxoethyl)amino]-15-methyl-1-oxohexadecan-3-yl] 13-methyltetradec-4-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8927 | 89.27% |
| Caco-2 | - | 0.7856 | 78.56% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8155 | 81.55% |
| OATP2B1 inhibitior | - | 0.5672 | 56.72% |
| OATP1B1 inhibitior | + | 0.8704 | 87.04% |
| OATP1B3 inhibitior | + | 0.9297 | 92.97% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9533 | 95.33% |
| P-glycoprotein inhibitior | + | 0.7201 | 72.01% |
| P-glycoprotein substrate | - | 0.6179 | 61.79% |
| CYP3A4 substrate | + | 0.5928 | 59.28% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.8723 | 87.23% |
| CYP3A4 inhibition | - | 0.8403 | 84.03% |
| CYP2C9 inhibition | - | 0.8155 | 81.55% |
| CYP2C19 inhibition | - | 0.7767 | 77.67% |
| CYP2D6 inhibition | - | 0.8831 | 88.31% |
| CYP1A2 inhibition | - | 0.8206 | 82.06% |
| CYP2C8 inhibition | - | 0.8117 | 81.17% |
| CYP inhibitory promiscuity | - | 0.7731 | 77.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.6792 | 67.92% |
| Eye corrosion | - | 0.9752 | 97.52% |
| Eye irritation | - | 0.8287 | 82.87% |
| Skin irritation | - | 0.8337 | 83.37% |
| Skin corrosion | - | 0.9704 | 97.04% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3653 | 36.53% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.6217 | 62.17% |
| skin sensitisation | - | 0.8840 | 88.40% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5158 | 51.58% |
| Acute Oral Toxicity (c) | III | 0.5811 | 58.11% |
| Estrogen receptor binding | + | 0.6572 | 65.72% |
| Androgen receptor binding | - | 0.5986 | 59.86% |
| Thyroid receptor binding | - | 0.5900 | 59.00% |
| Glucocorticoid receptor binding | + | 0.5820 | 58.20% |
| Aromatase binding | - | 0.5837 | 58.37% |
| PPAR gamma | - | 0.5229 | 52.29% |
| Honey bee toxicity | - | 0.8690 | 86.90% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6424 | 64.24% |
| Fish aquatic toxicity | + | 0.6852 | 68.52% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.61% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.36% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.10% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.24% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.15% | 97.21% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.12% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.98% | 95.71% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 89.86% | 92.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.63% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.97% | 96.47% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.57% | 85.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.46% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.76% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.19% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.97% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.76% | 94.45% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.62% | 96.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.35% | 94.73% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.13% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.55% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.22% | 89.34% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.44% | 94.66% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815319 |
| LOTUS | LTS0112677 |
| wikiData | Q104172181 |