6-Methylocta-2,4-dienoic acid
| Internal ID | d547ade5-4e2c-495e-83fe-622d95203d64 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 6-methylocta-2,4-dienoic acid |
| SMILES (Canonical) | CCC(C)C=CC=CC(=O)O |
| SMILES (Isomeric) | CCC(C)C=CC=CC(=O)O |
| InChI | InChI=1S/C9H14O2/c1-3-8(2)6-4-5-7-9(10)11/h4-8H,3H2,1-2H3,(H,10,11) |
| InChI Key | DNUJBTBPCOIYRL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H14O2 |
| Molecular Weight | 154.21 g/mol |
| Exact Mass | 154.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.23 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.9038 | 90.38% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Plasma membrane | 0.5028 | 50.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8859 | 88.59% |
| OATP1B3 inhibitior | + | 0.9268 | 92.68% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9324 | 93.24% |
| P-glycoprotein inhibitior | - | 0.9892 | 98.92% |
| P-glycoprotein substrate | - | 0.9631 | 96.31% |
| CYP3A4 substrate | - | 0.7039 | 70.39% |
| CYP2C9 substrate | + | 0.8176 | 81.76% |
| CYP2D6 substrate | - | 0.9135 | 91.35% |
| CYP3A4 inhibition | - | 0.9688 | 96.88% |
| CYP2C9 inhibition | - | 0.9155 | 91.55% |
| CYP2C19 inhibition | - | 0.9632 | 96.32% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | - | 0.8756 | 87.56% |
| CYP2C8 inhibition | - | 0.9750 | 97.50% |
| CYP inhibitory promiscuity | - | 0.9574 | 95.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6658 | 66.58% |
| Carcinogenicity (trinary) | Non-required | 0.6470 | 64.70% |
| Eye corrosion | + | 0.9730 | 97.30% |
| Eye irritation | + | 0.7219 | 72.19% |
| Skin irritation | + | 0.8890 | 88.90% |
| Skin corrosion | + | 0.9481 | 94.81% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8030 | 80.30% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5551 | 55.51% |
| skin sensitisation | + | 0.8688 | 86.88% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6288 | 62.88% |
| Acute Oral Toxicity (c) | III | 0.8998 | 89.98% |
| Estrogen receptor binding | - | 0.9527 | 95.27% |
| Androgen receptor binding | - | 0.8058 | 80.58% |
| Thyroid receptor binding | - | 0.8206 | 82.06% |
| Glucocorticoid receptor binding | - | 0.8505 | 85.05% |
| Aromatase binding | - | 0.7886 | 78.86% |
| PPAR gamma | - | 0.8557 | 85.57% |
| Honey bee toxicity | - | 0.9441 | 94.41% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | + | 0.8489 | 84.89% |
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 | 89.85% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.56% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.56% | 98.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.18% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.81% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.68% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.55% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85303559 |
| LOTUS | LTS0001549 |
| wikiData | Q104985739 |