6,13-Dihydroxytetradeca-2,4,8-trienoic acid
| Internal ID | 73a25842-52e5-4157-9ece-68dd29b90b9b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 6,13-dihydroxytetradeca-2,4,8-trienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H22O4/c1-12(15)8-4-2-3-5-9-13(16)10-6-7-11-14(17)18/h3,5-7,10-13,15-16H,2,4,8-9H2,1H3,(H,17,18) |
| InChI Key | OEZQQSZLPKFDKK-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H22O4 |
| Molecular Weight | 254.32 g/mol |
| Exact Mass | 254.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9459 | 94.59% |
| Caco-2 | + | 0.6632 | 66.32% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7763 | 77.63% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8831 | 88.31% |
| OATP1B3 inhibitior | + | 0.8991 | 89.91% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8542 | 85.42% |
| P-glycoprotein inhibitior | - | 0.9405 | 94.05% |
| P-glycoprotein substrate | - | 0.8508 | 85.08% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5995 | 59.95% |
| CYP2D6 substrate | - | 0.8951 | 89.51% |
| CYP3A4 inhibition | - | 0.9239 | 92.39% |
| CYP2C9 inhibition | - | 0.9329 | 93.29% |
| CYP2C19 inhibition | - | 0.9581 | 95.81% |
| CYP2D6 inhibition | - | 0.9577 | 95.77% |
| CYP1A2 inhibition | + | 0.5642 | 56.42% |
| CYP2C8 inhibition | - | 0.9430 | 94.30% |
| CYP inhibitory promiscuity | - | 0.9516 | 95.16% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.7835 | 78.35% |
| Carcinogenicity (trinary) | Non-required | 0.7622 | 76.22% |
| Eye corrosion | - | 0.6348 | 63.48% |
| Eye irritation | - | 0.7124 | 71.24% |
| Skin irritation | - | 0.5667 | 56.67% |
| Skin corrosion | - | 0.9139 | 91.39% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5751 | 57.51% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.6369 | 63.69% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.8234 | 82.34% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7551 | 75.51% |
| Acute Oral Toxicity (c) | III | 0.6026 | 60.26% |
| Estrogen receptor binding | - | 0.5829 | 58.29% |
| Androgen receptor binding | - | 0.7372 | 73.72% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6285 | 62.85% |
| PPAR gamma | + | 0.6601 | 66.01% |
| Honey bee toxicity | - | 0.9393 | 93.93% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9464 | 94.64% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.41% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.00% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.59% | 98.95% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 87.81% | 97.34% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.02% | 97.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.73% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.07% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.69% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.34% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.16% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.81% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 54146889 |
| LOTUS | LTS0119021 |
| wikiData | Q104193310 |