(4R,10R)-4,10-dimethyldodecanoic acid
| Internal ID | 564db895-d1e2-4572-bbea-b02a9661b428 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (4R,10R)-4,10-dimethyldodecanoic acid |
| SMILES (Canonical) | CCC(C)CCCCCC(C)CCC(=O)O |
| SMILES (Isomeric) | CC[C@@H](C)CCCCC[C@@H](C)CCC(=O)O |
| InChI | InChI=1S/C14H28O2/c1-4-12(2)8-6-5-7-9-13(3)10-11-14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16)/t12-,13-/m1/s1 |
| InChI Key | PSGIGILMTSKVKI-CHWSQXEVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H28O2 |
| Molecular Weight | 228.37 g/mol |
| Exact Mass | 228.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.7863 | 78.63% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4672 | 46.72% |
| OATP2B1 inhibitior | - | 0.8420 | 84.20% |
| OATP1B1 inhibitior | + | 0.9348 | 93.48% |
| OATP1B3 inhibitior | + | 0.8281 | 82.81% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5645 | 56.45% |
| P-glycoprotein inhibitior | - | 0.9204 | 92.04% |
| P-glycoprotein substrate | - | 0.9161 | 91.61% |
| CYP3A4 substrate | - | 0.6540 | 65.40% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8908 | 89.08% |
| CYP3A4 inhibition | - | 0.9342 | 93.42% |
| CYP2C9 inhibition | - | 0.8872 | 88.72% |
| CYP2C19 inhibition | - | 0.9617 | 96.17% |
| CYP2D6 inhibition | - | 0.9488 | 94.88% |
| CYP1A2 inhibition | + | 0.6664 | 66.64% |
| CYP2C8 inhibition | - | 0.9848 | 98.48% |
| CYP inhibitory promiscuity | - | 0.9709 | 97.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6415 | 64.15% |
| Carcinogenicity (trinary) | Non-required | 0.7496 | 74.96% |
| Eye corrosion | + | 0.9560 | 95.60% |
| Eye irritation | + | 0.8639 | 86.39% |
| Skin irritation | - | 0.5910 | 59.10% |
| Skin corrosion | - | 0.7500 | 75.00% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7842 | 78.42% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5196 | 51.96% |
| skin sensitisation | + | 0.7581 | 75.81% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.8442 | 84.42% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7050 | 70.50% |
| Acute Oral Toxicity (c) | III | 0.8487 | 84.87% |
| Estrogen receptor binding | - | 0.7441 | 74.41% |
| Androgen receptor binding | - | 0.8606 | 86.06% |
| Thyroid receptor binding | - | 0.5505 | 55.05% |
| Glucocorticoid receptor binding | - | 0.8170 | 81.70% |
| Aromatase binding | - | 0.8682 | 86.82% |
| PPAR gamma | - | 0.5909 | 59.09% |
| Honey bee toxicity | - | 0.9910 | 99.10% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9066 | 90.66% |
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 | 95.86% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.21% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.04% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.34% | 90.17% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 88.83% | 92.26% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.55% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.66% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.60% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.54% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.18% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163034556 |
| LOTUS | LTS0143424 |
| wikiData | Q105214175 |