2,3,4,4-Tetramethylundec-2-enoic acid
| Internal ID | 994af523-ff8f-4f2d-86ce-404339b1a555 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 2,3,4,4-tetramethylundec-2-enoic acid |
| SMILES (Canonical) | CCCCCCCC(C)(C)C(=C(C)C(=O)O)C |
| SMILES (Isomeric) | CCCCCCCC(C)(C)C(=C(C)C(=O)O)C |
| InChI | InChI=1S/C15H28O2/c1-6-7-8-9-10-11-15(4,5)13(3)12(2)14(16)17/h6-11H2,1-5H3,(H,16,17) |
| InChI Key | UWCFYXMGNREXIF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H28O2 |
| Molecular Weight | 240.38 g/mol |
| Exact Mass | 240.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 4.79 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.9130 | 91.30% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.4103 | 41.03% |
| OATP2B1 inhibitior | - | 0.8436 | 84.36% |
| OATP1B1 inhibitior | + | 0.9079 | 90.79% |
| OATP1B3 inhibitior | + | 0.8499 | 84.99% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8145 | 81.45% |
| P-glycoprotein inhibitior | - | 0.8798 | 87.98% |
| P-glycoprotein substrate | - | 0.8118 | 81.18% |
| CYP3A4 substrate | - | 0.6111 | 61.11% |
| CYP2C9 substrate | - | 0.5803 | 58.03% |
| CYP2D6 substrate | - | 0.9207 | 92.07% |
| CYP3A4 inhibition | - | 0.8951 | 89.51% |
| CYP2C9 inhibition | - | 0.8131 | 81.31% |
| CYP2C19 inhibition | - | 0.8792 | 87.92% |
| CYP2D6 inhibition | - | 0.9213 | 92.13% |
| CYP1A2 inhibition | - | 0.6874 | 68.74% |
| CYP2C8 inhibition | - | 0.8816 | 88.16% |
| CYP inhibitory promiscuity | - | 0.8507 | 85.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5915 | 59.15% |
| Carcinogenicity (trinary) | Non-required | 0.6503 | 65.03% |
| Eye corrosion | + | 0.4654 | 46.54% |
| Eye irritation | + | 0.8975 | 89.75% |
| Skin irritation | + | 0.7605 | 76.05% |
| Skin corrosion | - | 0.9776 | 97.76% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6178 | 61.78% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5200 | 52.00% |
| skin sensitisation | + | 0.7990 | 79.90% |
| Respiratory toxicity | - | 0.9000 | 90.00% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6887 | 68.87% |
| Acute Oral Toxicity (c) | III | 0.5678 | 56.78% |
| Estrogen receptor binding | - | 0.6278 | 62.78% |
| Androgen receptor binding | - | 0.6836 | 68.36% |
| Thyroid receptor binding | - | 0.6505 | 65.05% |
| Glucocorticoid receptor binding | - | 0.7642 | 76.42% |
| Aromatase binding | - | 0.6699 | 66.99% |
| PPAR gamma | + | 0.6265 | 62.65% |
| Honey bee toxicity | - | 0.9877 | 98.77% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6664 | 66.64% |
| Fish aquatic toxicity | + | 0.9911 | 99.11% |
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 | 95.72% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.40% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.60% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.17% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.19% | 92.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.52% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.29% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.50% | 85.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.99% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.82% | 94.73% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.98% | 92.86% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.33% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.97% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 153857560 |
| LOTUS | LTS0056281 |
| wikiData | Q105280269 |