N-(3-hydroxydodeca-8,11-dien-2-yl)acetamide
| Internal ID | cd823074-8ac0-490e-9888-d2cc7a3e1aac |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Acetamides |
| IUPAC Name | N-(3-hydroxydodeca-8,11-dien-2-yl)acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H25NO2/c1-4-5-6-7-8-9-10-11-14(17)12(2)15-13(3)16/h4,6-7,12,14,17H,1,5,8-11H2,2-3H3,(H,15,16) |
| InChI Key | RCCSAUXDBVOEJR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H25NO2 |
| Molecular Weight | 239.35 g/mol |
| Exact Mass | 239.188529040 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.56 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9690 | 96.90% |
| Caco-2 | + | 0.7435 | 74.35% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7356 | 73.56% |
| OATP2B1 inhibitior | - | 0.8514 | 85.14% |
| OATP1B1 inhibitior | + | 0.8589 | 85.89% |
| OATP1B3 inhibitior | + | 0.9351 | 93.51% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8092 | 80.92% |
| P-glycoprotein inhibitior | - | 0.9318 | 93.18% |
| P-glycoprotein substrate | - | 0.7566 | 75.66% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.5872 | 58.72% |
| CYP2D6 substrate | - | 0.8323 | 83.23% |
| CYP3A4 inhibition | - | 0.8036 | 80.36% |
| CYP2C9 inhibition | - | 0.8185 | 81.85% |
| CYP2C19 inhibition | - | 0.8819 | 88.19% |
| CYP2D6 inhibition | - | 0.8834 | 88.34% |
| CYP1A2 inhibition | - | 0.5265 | 52.65% |
| CYP2C8 inhibition | - | 0.9701 | 97.01% |
| CYP inhibitory promiscuity | - | 0.8384 | 83.84% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6357 | 63.57% |
| Eye corrosion | - | 0.9399 | 93.99% |
| Eye irritation | - | 0.9658 | 96.58% |
| Skin irritation | - | 0.7943 | 79.43% |
| Skin corrosion | - | 0.9604 | 96.04% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4032 | 40.32% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5682 | 56.82% |
| skin sensitisation | - | 0.9083 | 90.83% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.6060 | 60.60% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6837 | 68.37% |
| Acute Oral Toxicity (c) | III | 0.7753 | 77.53% |
| Estrogen receptor binding | - | 0.5889 | 58.89% |
| Androgen receptor binding | - | 0.8986 | 89.86% |
| Thyroid receptor binding | - | 0.6097 | 60.97% |
| Glucocorticoid receptor binding | - | 0.6950 | 69.50% |
| Aromatase binding | - | 0.7264 | 72.64% |
| PPAR gamma | - | 0.6371 | 63.71% |
| Honey bee toxicity | - | 0.9363 | 93.63% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.3881 | 38.81% |
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 | 97.13% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.42% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.70% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.24% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.67% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.00% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.05% | 96.47% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.86% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.53% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.27% | 89.34% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.05% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.81% | 93.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.74% | 94.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.70% | 95.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.77% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.45% | 96.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.63% | 95.71% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 80.68% | 95.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.23% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74928172 |
| LOTUS | LTS0192309 |
| wikiData | Q105233538 |