Clavaminol N
| Internal ID | f5690561-29e7-405f-a071-6e89ce81f5ee |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Acetamides |
| IUPAC Name | N-[(2R,3S)-3-hydroxy-11-methyldodecan-2-yl]acetamide |
| SMILES (Canonical) | CC(C)CCCCCCCC(C(C)NC(=O)C)O |
| SMILES (Isomeric) | C[C@H]([C@H](CCCCCCCC(C)C)O)NC(=O)C |
| InChI | InChI=1S/C15H31NO2/c1-12(2)10-8-6-5-7-9-11-15(18)13(3)16-14(4)17/h12-13,15,18H,5-11H2,1-4H3,(H,16,17)/t13-,15+/m1/s1 |
| InChI Key | PRFSPTJBPXYTAI-HIFRSBDPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H31NO2 |
| Molecular Weight | 257.41 g/mol |
| Exact Mass | 257.235479232 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.26 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| N-[(2R,3S)-3-hydroxy-11-methyldodecan-2-yl]acetamide |
| N-((2R,3S)-3-hydroxy-11-methyldodecan-2-yl)acetamide |
| RefChem:126821 |
| CHEMBL1835440 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9767 | 97.67% |
| Caco-2 | + | 0.5071 | 50.71% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7645 | 76.45% |
| OATP2B1 inhibitior | - | 0.8500 | 85.00% |
| OATP1B1 inhibitior | + | 0.9698 | 96.98% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8400 | 84.00% |
| P-glycoprotein inhibitior | - | 0.8695 | 86.95% |
| P-glycoprotein substrate | - | 0.6617 | 66.17% |
| CYP3A4 substrate | - | 0.5611 | 56.11% |
| CYP2C9 substrate | - | 0.5862 | 58.62% |
| CYP2D6 substrate | - | 0.8227 | 82.27% |
| CYP3A4 inhibition | - | 0.8378 | 83.78% |
| CYP2C9 inhibition | - | 0.8223 | 82.23% |
| CYP2C19 inhibition | - | 0.8363 | 83.63% |
| CYP2D6 inhibition | - | 0.8954 | 89.54% |
| CYP1A2 inhibition | - | 0.6851 | 68.51% |
| CYP2C8 inhibition | - | 0.9930 | 99.30% |
| CYP inhibitory promiscuity | - | 0.8046 | 80.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.7018 | 70.18% |
| Eye corrosion | - | 0.9204 | 92.04% |
| Eye irritation | - | 0.8707 | 87.07% |
| Skin irritation | - | 0.8208 | 82.08% |
| Skin corrosion | - | 0.9490 | 94.90% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5815 | 58.15% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9211 | 92.11% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5085 | 50.85% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7206 | 72.06% |
| Acute Oral Toxicity (c) | III | 0.7898 | 78.98% |
| Estrogen receptor binding | + | 0.5275 | 52.75% |
| Androgen receptor binding | - | 0.8979 | 89.79% |
| Thyroid receptor binding | - | 0.5513 | 55.13% |
| Glucocorticoid receptor binding | - | 0.7320 | 73.20% |
| Aromatase binding | - | 0.5393 | 53.93% |
| PPAR gamma | - | 0.7627 | 76.27% |
| Honey bee toxicity | - | 0.9717 | 97.17% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7038 | 70.38% |
| Fish aquatic toxicity | - | 0.4946 | 49.46% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.81% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.16% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.31% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.82% | 97.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.49% | 97.21% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.38% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.77% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.57% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.03% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.42% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.40% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.14% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.32% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.99% | 94.33% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.61% | 87.45% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.32% | 95.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.17% | 90.71% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.07% | 98.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.04% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.31% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44127629 |
| LOTUS | LTS0177334 |
| wikiData | Q105213653 |