N-(3-hydroxydodec-8-en-2-yl)acetamide
| Internal ID | 1236bd00-e39a-4e2d-80a4-c3bbde344ada |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Acetamides |
| IUPAC Name | N-(3-hydroxydodec-8-en-2-yl)acetamide |
| SMILES (Canonical) | CCCC=CCCCCC(C(C)NC(=O)C)O |
| SMILES (Isomeric) | CCCC=CCCCCC(C(C)NC(=O)C)O |
| InChI | InChI=1S/C14H27NO2/c1-4-5-6-7-8-9-10-11-14(17)12(2)15-13(3)16/h6-7,12,14,17H,4-5,8-11H2,1-3H3,(H,15,16) |
| InChI Key | YNBJXCBPPYCLMH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H27NO2 |
| Molecular Weight | 241.37 g/mol |
| Exact Mass | 241.204179104 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.79 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | + | 0.8036 | 80.36% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5858 | 58.58% |
| OATP2B1 inhibitior | - | 0.8498 | 84.98% |
| OATP1B1 inhibitior | + | 0.8850 | 88.50% |
| OATP1B3 inhibitior | + | 0.9232 | 92.32% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7743 | 77.43% |
| P-glycoprotein inhibitior | - | 0.9118 | 91.18% |
| P-glycoprotein substrate | - | 0.7093 | 70.93% |
| CYP3A4 substrate | - | 0.5389 | 53.89% |
| CYP2C9 substrate | + | 0.5872 | 58.72% |
| CYP2D6 substrate | - | 0.8323 | 83.23% |
| CYP3A4 inhibition | - | 0.5861 | 58.61% |
| CYP2C9 inhibition | - | 0.7622 | 76.22% |
| CYP2C19 inhibition | - | 0.8044 | 80.44% |
| CYP2D6 inhibition | - | 0.8179 | 81.79% |
| CYP1A2 inhibition | + | 0.7168 | 71.68% |
| CYP2C8 inhibition | - | 0.9772 | 97.72% |
| CYP inhibitory promiscuity | - | 0.6352 | 63.52% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6402 | 64.02% |
| Eye corrosion | - | 0.9382 | 93.82% |
| Eye irritation | - | 0.9666 | 96.66% |
| Skin irritation | - | 0.8010 | 80.10% |
| Skin corrosion | - | 0.9464 | 94.64% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4749 | 47.49% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6466 | 64.66% |
| skin sensitisation | - | 0.9250 | 92.50% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.5970 | 59.70% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6656 | 66.56% |
| Acute Oral Toxicity (c) | III | 0.7476 | 74.76% |
| Estrogen receptor binding | - | 0.6597 | 65.97% |
| Androgen receptor binding | - | 0.9224 | 92.24% |
| Thyroid receptor binding | - | 0.5405 | 54.05% |
| Glucocorticoid receptor binding | - | 0.7238 | 72.38% |
| Aromatase binding | - | 0.7170 | 71.70% |
| PPAR gamma | - | 0.6054 | 60.54% |
| Honey bee toxicity | - | 0.9685 | 96.85% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.7223 | 72.23% |
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 | 97.22% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.20% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.70% | 97.21% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.38% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.31% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.74% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.56% | 97.29% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.53% | 95.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.07% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.29% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.09% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.08% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.61% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.45% | 94.33% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 85.39% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.05% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.68% | 95.58% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.79% | 95.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.72% | 89.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.30% | 96.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.26% | 92.86% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.18% | 91.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.77% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.38% | 96.95% |
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 | 163038975 |
| LOTUS | LTS0170947 |
| wikiData | Q105350871 |