(4S)-4,9-dimethyldecanoic acid
| Internal ID | 69df18b2-7556-40b6-8604-c0781c72c020 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (4S)-4,9-dimethyldecanoic acid |
| SMILES (Canonical) | CC(C)CCCCC(C)CCC(=O)O |
| SMILES (Isomeric) | C[C@@H](CCCCC(C)C)CCC(=O)O |
| InChI | InChI=1S/C12H24O2/c1-10(2)6-4-5-7-11(3)8-9-12(13)14/h10-11H,4-9H2,1-3H3,(H,13,14)/t11-/m0/s1 |
| InChI Key | ROSUZCIPJNWOTA-NSHDSACASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H24O2 |
| Molecular Weight | 200.32 g/mol |
| Exact Mass | 200.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.6976 | 69.76% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6288 | 62.88% |
| OATP2B1 inhibitior | - | 0.8407 | 84.07% |
| OATP1B1 inhibitior | + | 0.9612 | 96.12% |
| OATP1B3 inhibitior | + | 0.8768 | 87.68% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8415 | 84.15% |
| P-glycoprotein inhibitior | - | 0.9589 | 95.89% |
| P-glycoprotein substrate | - | 0.9228 | 92.28% |
| CYP3A4 substrate | - | 0.6549 | 65.49% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8908 | 89.08% |
| CYP3A4 inhibition | - | 0.9632 | 96.32% |
| CYP2C9 inhibition | - | 0.8974 | 89.74% |
| CYP2C19 inhibition | - | 0.9664 | 96.64% |
| CYP2D6 inhibition | - | 0.9657 | 96.57% |
| CYP1A2 inhibition | - | 0.5185 | 51.85% |
| CYP2C8 inhibition | - | 0.9932 | 99.32% |
| CYP inhibitory promiscuity | - | 0.9844 | 98.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6115 | 61.15% |
| Carcinogenicity (trinary) | Non-required | 0.7726 | 77.26% |
| Eye corrosion | + | 0.9600 | 96.00% |
| Eye irritation | + | 0.8547 | 85.47% |
| Skin irritation | - | 0.5123 | 51.23% |
| Skin corrosion | - | 0.9439 | 94.39% |
| Ames mutagenesis | - | 0.9600 | 96.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7772 | 77.72% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5071 | 50.71% |
| skin sensitisation | + | 0.8125 | 81.25% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6134 | 61.34% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7642 | 76.42% |
| Acute Oral Toxicity (c) | III | 0.8352 | 83.52% |
| Estrogen receptor binding | - | 0.8807 | 88.07% |
| Androgen receptor binding | - | 0.8951 | 89.51% |
| Thyroid receptor binding | - | 0.8047 | 80.47% |
| Glucocorticoid receptor binding | - | 0.8351 | 83.51% |
| Aromatase binding | - | 0.8810 | 88.10% |
| PPAR gamma | - | 0.6000 | 60.00% |
| Honey bee toxicity | - | 0.9895 | 98.95% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.8935 | 89.35% |
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 | 94.37% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.87% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.00% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.91% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.90% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.68% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.46% | 90.71% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 83.01% | 92.26% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.74% | 97.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.97% | 96.47% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.81% | 93.31% |
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 | 163105847 |
| LOTUS | LTS0135180 |
| wikiData | Q105242439 |