3-oxo-N-(2-oxooxolan-3-yl)decanamide
| Internal ID | c69262b0-4f89-4c45-9a17-7a73afa54ac3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | 3-oxo-N-(2-oxooxolan-3-yl)decanamide |
| SMILES (Canonical) | CCCCCCCC(=O)CC(=O)NC1CCOC1=O |
| SMILES (Isomeric) | CCCCCCCC(=O)CC(=O)NC1CCOC1=O |
| InChI | InChI=1S/C14H23NO4/c1-2-3-4-5-6-7-11(16)10-13(17)15-12-8-9-19-14(12)18/h12H,2-10H2,1H3,(H,15,17) |
| InChI Key | KYGIKEQVUKTKRR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H23NO4 |
| Molecular Weight | 269.34 g/mol |
| Exact Mass | 269.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 72.50 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 1.74 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| 913697-62-8 |
| N-(3-Oxodecanoyl)-DL-homoserine lactone |
| MFCD31010421 |
| 3-oxo-C10-homoserine lactone |
| SCHEMBL4276946 |
| DTXSID701347486 |
| 3-Oxo-N-(2-oxotetrahydrofuran-3-yl)decanamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9611 | 96.11% |
| Caco-2 | - | 0.5947 | 59.47% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6388 | 63.88% |
| OATP2B1 inhibitior | - | 0.8506 | 85.06% |
| OATP1B1 inhibitior | + | 0.9110 | 91.10% |
| OATP1B3 inhibitior | + | 0.9313 | 93.13% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7387 | 73.87% |
| P-glycoprotein inhibitior | - | 0.8702 | 87.02% |
| P-glycoprotein substrate | - | 0.6945 | 69.45% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8202 | 82.02% |
| CYP2D6 substrate | - | 0.8511 | 85.11% |
| CYP3A4 inhibition | - | 0.9285 | 92.85% |
| CYP2C9 inhibition | - | 0.8956 | 89.56% |
| CYP2C19 inhibition | - | 0.8277 | 82.77% |
| CYP2D6 inhibition | - | 0.9433 | 94.33% |
| CYP1A2 inhibition | - | 0.8258 | 82.58% |
| CYP2C8 inhibition | - | 0.8827 | 88.27% |
| CYP inhibitory promiscuity | - | 0.8253 | 82.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6892 | 68.92% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | + | 0.6955 | 69.55% |
| Skin irritation | - | 0.7652 | 76.52% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7903 | 79.03% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5324 | 53.24% |
| skin sensitisation | - | 0.9009 | 90.09% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6479 | 64.79% |
| Acute Oral Toxicity (c) | III | 0.6915 | 69.15% |
| Estrogen receptor binding | - | 0.8474 | 84.74% |
| Androgen receptor binding | - | 0.6852 | 68.52% |
| Thyroid receptor binding | + | 0.5517 | 55.17% |
| Glucocorticoid receptor binding | - | 0.6684 | 66.84% |
| Aromatase binding | - | 0.8236 | 82.36% |
| PPAR gamma | - | 0.6554 | 65.54% |
| Honey bee toxicity | - | 0.9833 | 98.33% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.8538 | 85.38% |
| Fish aquatic toxicity | + | 0.8662 | 86.62% |
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 | 96.26% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.86% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.02% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.72% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.54% | 92.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.37% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.70% | 97.25% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.65% | 92.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.43% | 94.45% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.75% | 94.66% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.60% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.09% | 94.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.08% | 96.77% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.91% | 95.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.76% | 98.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.69% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.54% | 97.09% |
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 | 11680589 |
| LOTUS | LTS0187632 |
| wikiData | Q104170702 |