Taveuniamide K
| Internal ID | c80aa867-4d90-4ed5-8e1d-4d9c44e08544 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Acetamides |
| IUPAC Name | N-[(3Z,14Z)-1,1,15-trichloropentadeca-1,3,14-trien-12-yn-8-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H22Cl3NO/c1-15(22)21-16(11-7-3-2-6-10-14-18)12-8-4-5-9-13-17(19)20/h5,9-10,13-14,16H,3-4,7-8,11-12H2,1H3,(H,21,22)/b9-5-,14-10- |
| InChI Key | KHCZTRMIJAMOLW-WIIOUWJKSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H22Cl3NO |
| Molecular Weight | 362.70 g/mol |
| Exact Mass | 361.076697 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.46 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| DTXSID801018820 |
| 758721-30-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | + | 0.6781 | 67.81% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4884 | 48.84% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.8374 | 83.74% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7849 | 78.49% |
| P-glycoprotein inhibitior | - | 0.5748 | 57.48% |
| P-glycoprotein substrate | - | 0.5326 | 53.26% |
| CYP3A4 substrate | + | 0.6300 | 63.00% |
| CYP2C9 substrate | - | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.8551 | 85.51% |
| CYP3A4 inhibition | - | 0.7856 | 78.56% |
| CYP2C9 inhibition | - | 0.7323 | 73.23% |
| CYP2C19 inhibition | - | 0.7077 | 70.77% |
| CYP2D6 inhibition | - | 0.9230 | 92.30% |
| CYP1A2 inhibition | + | 0.6185 | 61.85% |
| CYP2C8 inhibition | - | 0.8233 | 82.33% |
| CYP inhibitory promiscuity | + | 0.5468 | 54.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6656 | 66.56% |
| Carcinogenicity (trinary) | Non-required | 0.4712 | 47.12% |
| Eye corrosion | - | 0.8352 | 83.52% |
| Eye irritation | - | 0.9677 | 96.77% |
| Skin irritation | - | 0.6313 | 63.13% |
| Skin corrosion | - | 0.8406 | 84.06% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7632 | 76.32% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8260 | 82.60% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.8780 | 87.80% |
| Acute Oral Toxicity (c) | III | 0.6751 | 67.51% |
| Estrogen receptor binding | + | 0.6615 | 66.15% |
| Androgen receptor binding | - | 0.8554 | 85.54% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.6332 | 63.32% |
| Aromatase binding | - | 0.5628 | 56.28% |
| PPAR gamma | - | 0.4833 | 48.33% |
| Honey bee toxicity | - | 0.7563 | 75.63% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8576 | 85.76% |
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 |
|---|---|---|---|---|
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 97.12% | 97.21% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 96.87% | 92.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 96.29% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.94% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.60% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.51% | 96.09% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.60% | 95.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.54% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.10% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.15% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.25% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.93% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.72% | 94.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.45% | 95.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.80% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.06% | 93.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.40% | 98.59% |
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 | 11739976 |
| LOTUS | LTS0159776 |
| wikiData | Q77379185 |