Cis-7-tetradecenoyl-D-asparagine
| Internal ID | 3d824764-8867-40a7-9958-459a71cdb30b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | (2R)-4-amino-4-oxo-2-(tetradec-7-enoylamino)butanoic acid |
| SMILES (Canonical) | CCCCCCC=CCCCCCC(=O)NC(CC(=O)N)C(=O)O |
| SMILES (Isomeric) | CCCCCCC=CCCCCCC(=O)N[C@H](CC(=O)N)C(=O)O |
| InChI | InChI=1S/C18H32N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(22)20-15(18(23)24)14-16(19)21/h7-8,15H,2-6,9-14H2,1H3,(H2,19,21)(H,20,22)(H,23,24)/t15-/m1/s1 |
| InChI Key | DEZZKUXHZGMLCK-OAHLLOKOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H32N2O4 |
| Molecular Weight | 340.50 g/mol |
| Exact Mass | 340.23620751 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.91 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6485 | 64.85% |
| Caco-2 | - | 0.8533 | 85.33% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7030 | 70.30% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.7677 | 76.77% |
| OATP1B3 inhibitior | + | 0.9294 | 92.94% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9660 | 96.60% |
| BSEP inhibitior | - | 0.6172 | 61.72% |
| P-glycoprotein inhibitior | - | 0.7178 | 71.78% |
| P-glycoprotein substrate | - | 0.7837 | 78.37% |
| CYP3A4 substrate | - | 0.5599 | 55.99% |
| CYP2C9 substrate | + | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.8701 | 87.01% |
| CYP3A4 inhibition | - | 0.8426 | 84.26% |
| CYP2C9 inhibition | - | 0.8843 | 88.43% |
| CYP2C19 inhibition | - | 0.9065 | 90.65% |
| CYP2D6 inhibition | - | 0.9172 | 91.72% |
| CYP1A2 inhibition | - | 0.7607 | 76.07% |
| CYP2C8 inhibition | - | 0.8640 | 86.40% |
| CYP inhibitory promiscuity | - | 0.9572 | 95.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6579 | 65.79% |
| Eye corrosion | - | 0.9805 | 98.05% |
| Eye irritation | - | 0.8446 | 84.46% |
| Skin irritation | - | 0.8368 | 83.68% |
| Skin corrosion | - | 0.9576 | 95.76% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6931 | 69.31% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.9178 | 91.78% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.7360 | 73.60% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7076 | 70.76% |
| Acute Oral Toxicity (c) | III | 0.7213 | 72.13% |
| Estrogen receptor binding | - | 0.5623 | 56.23% |
| Androgen receptor binding | - | 0.7406 | 74.06% |
| Thyroid receptor binding | + | 0.5854 | 58.54% |
| Glucocorticoid receptor binding | + | 0.5709 | 57.09% |
| Aromatase binding | - | 0.6001 | 60.01% |
| PPAR gamma | + | 0.7167 | 71.67% |
| Honey bee toxicity | - | 0.9708 | 97.08% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.7924 | 79.24% |
| Fish aquatic toxicity | + | 0.9203 | 92.03% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 |
613 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.14% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.14% | 92.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.88% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.23% | 89.63% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.48% | 95.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.32% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.10% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.87% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.42% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.27% | 93.56% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 90.65% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.73% | 96.47% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.35% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.92% | 90.20% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.40% | 97.21% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.38% | 91.81% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 87.43% | 97.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.22% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.56% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.51% | 93.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.14% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.00% | 94.45% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.34% | 92.29% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.98% | 89.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.36% | 92.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.26% | 92.86% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.40% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.31% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145720652 |
| LOTUS | LTS0197107 |
| wikiData | Q104977699 |