4,8-Decadienoic acid
| Internal ID | d32cb58b-8e0c-41d2-883b-5a64a5722502 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (4E,8E)-deca-4,8-dienoic acid |
| SMILES (Canonical) | CC=CCCC=CCCC(=O)O |
| SMILES (Isomeric) | C/C=C/CC/C=C/CCC(=O)O |
| InChI | InChI=1S/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-3,6-7H,4-5,8-9H2,1H3,(H,11,12)/b3-2+,7-6+ |
| InChI Key | XDQQQSFYCSYSCP-BLWKUPHCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H16O2 |
| Molecular Weight | 168.23 g/mol |
| Exact Mass | 168.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.76 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| C10:2n-2,6 |
| 8-decadienoic acid |
| LMFA01030209 |
| SCHEMBL2572555 |
| SCHEMBL2572558 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.7686 | 76.86% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Plasma membrane | 0.4233 | 42.33% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8040 | 80.40% |
| OATP1B3 inhibitior | - | 0.2518 | 25.18% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8116 | 81.16% |
| P-glycoprotein inhibitior | - | 0.9904 | 99.04% |
| P-glycoprotein substrate | - | 0.9846 | 98.46% |
| CYP3A4 substrate | - | 0.7313 | 73.13% |
| CYP2C9 substrate | + | 0.6276 | 62.76% |
| CYP2D6 substrate | - | 0.8766 | 87.66% |
| CYP3A4 inhibition | - | 0.9575 | 95.75% |
| CYP2C9 inhibition | - | 0.9384 | 93.84% |
| CYP2C19 inhibition | - | 0.9781 | 97.81% |
| CYP2D6 inhibition | - | 0.9693 | 96.93% |
| CYP1A2 inhibition | + | 0.6196 | 61.96% |
| CYP2C8 inhibition | - | 0.9892 | 98.92% |
| CYP inhibitory promiscuity | - | 0.9769 | 97.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6735 | 67.35% |
| Carcinogenicity (trinary) | Non-required | 0.7461 | 74.61% |
| Eye corrosion | + | 0.9794 | 97.94% |
| Eye irritation | + | 0.9306 | 93.06% |
| Skin irritation | + | 0.8400 | 84.00% |
| Skin corrosion | - | 0.6881 | 68.81% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6719 | 67.19% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | + | 0.7837 | 78.37% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.7992 | 79.92% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7014 | 70.14% |
| Acute Oral Toxicity (c) | IV | 0.4980 | 49.80% |
| Estrogen receptor binding | - | 0.9356 | 93.56% |
| Androgen receptor binding | - | 0.9456 | 94.56% |
| Thyroid receptor binding | - | 0.8083 | 80.83% |
| Glucocorticoid receptor binding | - | 0.6675 | 66.75% |
| Aromatase binding | - | 0.8847 | 88.47% |
| PPAR gamma | + | 0.6414 | 64.14% |
| Honey bee toxicity | - | 0.9848 | 98.48% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.8453 | 84.53% |
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 | 90.88% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.65% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.70% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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