13-Formyloxy-6-hydroxytetradeca-2,4,8-trienoic acid
| Internal ID | 36bc13b2-99f6-4855-801f-0435dbc72191 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 13-formyloxy-6-hydroxytetradeca-2,4,8-trienoic acid |
| SMILES (Canonical) | CC(CCCC=CCC(C=CC=CC(=O)O)O)OC=O |
| SMILES (Isomeric) | CC(CCCC=CCC(C=CC=CC(=O)O)O)OC=O |
| InChI | InChI=1S/C15H22O5/c1-13(20-12-16)8-4-2-3-5-9-14(17)10-6-7-11-15(18)19/h3,5-7,10-14,17H,2,4,8-9H2,1H3,(H,18,19) |
| InChI Key | ZHWAJMLDYDGIET-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O5 |
| Molecular Weight | 282.33 g/mol |
| Exact Mass | 282.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.22 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9393 | 93.93% |
| Caco-2 | + | 0.6645 | 66.45% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.8176 | 81.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8616 | 86.16% |
| OATP1B3 inhibitior | + | 0.9405 | 94.05% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6490 | 64.90% |
| P-glycoprotein inhibitior | - | 0.8861 | 88.61% |
| P-glycoprotein substrate | - | 0.7496 | 74.96% |
| CYP3A4 substrate | + | 0.5472 | 54.72% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.9005 | 90.05% |
| CYP3A4 inhibition | - | 0.8924 | 89.24% |
| CYP2C9 inhibition | - | 0.9335 | 93.35% |
| CYP2C19 inhibition | - | 0.9540 | 95.40% |
| CYP2D6 inhibition | - | 0.9525 | 95.25% |
| CYP1A2 inhibition | - | 0.6821 | 68.21% |
| CYP2C8 inhibition | - | 0.8516 | 85.16% |
| CYP inhibitory promiscuity | - | 0.9643 | 96.43% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.7235 | 72.35% |
| Carcinogenicity (trinary) | Non-required | 0.7872 | 78.72% |
| Eye corrosion | - | 0.5948 | 59.48% |
| Eye irritation | - | 0.6305 | 63.05% |
| Skin irritation | - | 0.6266 | 62.66% |
| Skin corrosion | - | 0.9607 | 96.07% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6962 | 69.62% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6724 | 67.24% |
| skin sensitisation | - | 0.7959 | 79.59% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.9210 | 92.10% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6945 | 69.45% |
| Acute Oral Toxicity (c) | III | 0.8020 | 80.20% |
| Estrogen receptor binding | + | 0.5724 | 57.24% |
| Androgen receptor binding | - | 0.7226 | 72.26% |
| Thyroid receptor binding | - | 0.5586 | 55.86% |
| Glucocorticoid receptor binding | - | 0.5304 | 53.04% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5543 | 55.43% |
| Honey bee toxicity | - | 0.8977 | 89.77% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9549 | 95.49% |
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 | 95.04% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.63% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.69% | 98.95% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 87.86% | 97.34% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.50% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.34% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.45% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.12% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.18% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.83% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.60% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163065360 |
| LOTUS | LTS0233575 |
| wikiData | Q104202416 |