(5E,8R,9E)-3-(2-amino-2-oxoethyl)-8,10-dimethyl-7-oxododeca-5,9,11-trienoic acid
| Internal ID | 1a82fd7c-9199-4fd7-bdb8-0b3d8864f7dd |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (5E,8R,9E)-3-(2-amino-2-oxoethyl)-8,10-dimethyl-7-oxododeca-5,9,11-trienoic acid |
| SMILES (Canonical) | CC(C=C(C)C=C)C(=O)C=CCC(CC(=O)N)CC(=O)O |
| SMILES (Isomeric) | C[C@H](/C=C(\C)/C=C)C(=O)/C=C/CC(CC(=O)N)CC(=O)O |
| InChI | InChI=1S/C16H23NO4/c1-4-11(2)8-12(3)14(18)7-5-6-13(9-15(17)19)10-16(20)21/h4-5,7-8,12-13H,1,6,9-10H2,2-3H3,(H2,17,19)(H,20,21)/b7-5+,11-8+/t12-,13?/m1/s1 |
| InChI Key | SHOOEPAOASZLLW-RROWDPTOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H23NO4 |
| Molecular Weight | 293.36 g/mol |
| Exact Mass | 293.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 97.50 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8657 | 86.57% |
| Caco-2 | - | 0.6181 | 61.81% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6306 | 63.06% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.9101 | 91.01% |
| OATP1B3 inhibitior | + | 0.9463 | 94.63% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5869 | 58.69% |
| P-glycoprotein inhibitior | - | 0.9494 | 94.94% |
| P-glycoprotein substrate | - | 0.7548 | 75.48% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7709 | 77.09% |
| CYP2D6 substrate | - | 0.9000 | 90.00% |
| CYP3A4 inhibition | - | 0.8801 | 88.01% |
| CYP2C9 inhibition | - | 0.8569 | 85.69% |
| CYP2C19 inhibition | - | 0.8782 | 87.82% |
| CYP2D6 inhibition | - | 0.9217 | 92.17% |
| CYP1A2 inhibition | - | 0.9195 | 91.95% |
| CYP2C8 inhibition | - | 0.8919 | 89.19% |
| CYP inhibitory promiscuity | - | 0.9497 | 94.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7126 | 71.26% |
| Carcinogenicity (trinary) | Non-required | 0.6118 | 61.18% |
| Eye corrosion | - | 0.9686 | 96.86% |
| Eye irritation | - | 0.9638 | 96.38% |
| Skin irritation | - | 0.8057 | 80.57% |
| Skin corrosion | - | 0.9240 | 92.40% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5225 | 52.25% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.9116 | 91.16% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6390 | 63.90% |
| Acute Oral Toxicity (c) | III | 0.6611 | 66.11% |
| Estrogen receptor binding | + | 0.6225 | 62.25% |
| Androgen receptor binding | - | 0.6513 | 65.13% |
| Thyroid receptor binding | - | 0.6500 | 65.00% |
| Glucocorticoid receptor binding | + | 0.6809 | 68.09% |
| Aromatase binding | - | 0.6562 | 65.62% |
| PPAR gamma | - | 0.6006 | 60.06% |
| Honey bee toxicity | - | 0.8801 | 88.01% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.6041 | 60.41% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.96% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.62% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.45% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.87% | 99.17% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 86.96% | 97.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.29% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.80% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.82% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.82% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.92% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.33% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.07% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.88% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163185683 |
| LOTUS | LTS0240805 |
| wikiData | Q105253097 |