2-[[15-Methyl-3-(12-methyltridecanoyloxy)hexadecanoyl]amino]acetic acid
| Internal ID | 47dc16af-e659-45d0-952c-362ae7101190 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | 2-[[15-methyl-3-(12-methyltridecanoyloxy)hexadecanoyl]amino]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H63NO5/c1-28(2)22-18-14-10-6-5-7-12-16-20-24-30(26-31(35)34-27-32(36)37)39-33(38)25-21-17-13-9-8-11-15-19-23-29(3)4/h28-30H,5-27H2,1-4H3,(H,34,35)(H,36,37) |
| InChI Key | KZAVOMAVDMUBLH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H63NO5 |
| Molecular Weight | 553.90 g/mol |
| Exact Mass | 553.47062411 g/mol |
| Topological Polar Surface Area (TPSA) | 92.70 Ų |
| XlogP | 11.90 |
| Atomic LogP (AlogP) | 8.99 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 28 |
| There are no found synonyms. |
![2D Structure of 2-[[15-Methyl-3-(12-methyltridecanoyloxy)hexadecanoyl]amino]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-15-methyl-3-12-methyltridecanoyloxyhexadecanoylaminoacetic-acid.jpg "2D Structure of 2-[[15-Methyl-3-(12-methyltridecanoyloxy)hexadecanoyl]amino]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6794 | 67.94% |
| Caco-2 | - | 0.7833 | 78.33% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8614 | 86.14% |
| OATP2B1 inhibitior | + | 0.5755 | 57.55% |
| OATP1B1 inhibitior | + | 0.9387 | 93.87% |
| OATP1B3 inhibitior | + | 0.9313 | 93.13% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6558 | 65.58% |
| P-glycoprotein inhibitior | + | 0.6469 | 64.69% |
| P-glycoprotein substrate | - | 0.7019 | 70.19% |
| CYP3A4 substrate | + | 0.5135 | 51.35% |
| CYP2C9 substrate | + | 0.6406 | 64.06% |
| CYP2D6 substrate | - | 0.8856 | 88.56% |
| CYP3A4 inhibition | - | 0.8790 | 87.90% |
| CYP2C9 inhibition | - | 0.8559 | 85.59% |
| CYP2C19 inhibition | - | 0.8892 | 88.92% |
| CYP2D6 inhibition | - | 0.8797 | 87.97% |
| CYP1A2 inhibition | - | 0.9011 | 90.11% |
| CYP2C8 inhibition | - | 0.9110 | 91.10% |
| CYP inhibitory promiscuity | - | 0.9289 | 92.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.6911 | 69.11% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.6942 | 69.42% |
| Skin irritation | - | 0.8772 | 87.72% |
| Skin corrosion | - | 0.9798 | 97.98% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6604 | 66.04% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9090 | 90.90% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5679 | 56.79% |
| Acute Oral Toxicity (c) | III | 0.5372 | 53.72% |
| Estrogen receptor binding | + | 0.5638 | 56.38% |
| Androgen receptor binding | - | 0.7525 | 75.25% |
| Thyroid receptor binding | - | 0.5926 | 59.26% |
| Glucocorticoid receptor binding | + | 0.5422 | 54.22% |
| Aromatase binding | + | 0.5996 | 59.96% |
| PPAR gamma | + | 0.5768 | 57.68% |
| Honey bee toxicity | - | 0.9380 | 93.80% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.3933 | 39.33% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.75% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.40% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.92% | 83.82% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.95% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.74% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.51% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.98% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.77% | 89.63% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.76% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.68% | 97.21% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.91% | 92.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.76% | 96.47% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.55% | 85.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.21% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.10% | 93.56% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 84.77% | 96.67% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.35% | 96.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.09% | 91.19% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.80% | 94.66% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.65% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.76% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.76% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.36% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162976073 |
| LOTUS | LTS0148750 |
| wikiData | Q104170715 |