8-Hydroxytetradeca-3,5-dienoic acid
| Internal ID | 699cd8fe-6395-43e6-beb1-896e59f9a631 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 8-hydroxytetradeca-3,5-dienoic acid |
| SMILES (Canonical) | CCCCCCC(CC=CC=CCC(=O)O)O |
| SMILES (Isomeric) | CCCCCCC(CC=CC=CCC(=O)O)O |
| InChI | InChI=1S/C14H24O3/c1-2-3-4-7-10-13(15)11-8-5-6-9-12-14(16)17/h5-6,8-9,13,15H,2-4,7,10-12H2,1H3,(H,16,17) |
| InChI Key | URAJSOLJUHSVKY-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H24O3 |
| Molecular Weight | 240.34 g/mol |
| Exact Mass | 240.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.29 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | + | 0.8476 | 84.76% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6237 | 62.37% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | + | 0.8916 | 89.16% |
| OATP1B3 inhibitior | + | 0.8328 | 83.28% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7430 | 74.30% |
| P-glycoprotein inhibitior | - | 0.9631 | 96.31% |
| P-glycoprotein substrate | - | 0.9035 | 90.35% |
| CYP3A4 substrate | - | 0.5677 | 56.77% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8674 | 86.74% |
| CYP3A4 inhibition | - | 0.9015 | 90.15% |
| CYP2C9 inhibition | - | 0.9132 | 91.32% |
| CYP2C19 inhibition | - | 0.9359 | 93.59% |
| CYP2D6 inhibition | - | 0.9424 | 94.24% |
| CYP1A2 inhibition | + | 0.7040 | 70.40% |
| CYP2C8 inhibition | - | 0.9292 | 92.92% |
| CYP inhibitory promiscuity | - | 0.8944 | 89.44% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7735 | 77.35% |
| Carcinogenicity (trinary) | Non-required | 0.7187 | 71.87% |
| Eye corrosion | + | 0.5094 | 50.94% |
| Eye irritation | + | 0.8003 | 80.03% |
| Skin irritation | + | 0.5342 | 53.42% |
| Skin corrosion | - | 0.6600 | 66.00% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4132 | 41.32% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5802 | 58.02% |
| skin sensitisation | + | 0.5799 | 57.99% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.8217 | 82.17% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | IV | 0.6309 | 63.09% |
| Estrogen receptor binding | + | 0.6138 | 61.38% |
| Androgen receptor binding | - | 0.6091 | 60.91% |
| Thyroid receptor binding | + | 0.6492 | 64.92% |
| Glucocorticoid receptor binding | - | 0.4751 | 47.51% |
| Aromatase binding | - | 0.7541 | 75.41% |
| PPAR gamma | + | 0.8600 | 86.00% |
| Honey bee toxicity | - | 0.9887 | 98.87% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5996 | 59.96% |
| Fish aquatic toxicity | + | 0.9570 | 95.70% |
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 | 95.99% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.57% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.44% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.08% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.52% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.28% | 92.86% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.02% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.27% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.76% | 92.08% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.59% | 93.31% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.48% | 96.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.42% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.68% | 96.47% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.88% | 96.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.86% | 91.81% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.30% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.66% | 90.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.62% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 91221577 |
| LOTUS | LTS0254309 |
| wikiData | Q104198744 |