(3R,4E,6Z,15Z)-3-hydroxyoctadeca-4,6,15-trienoic acid
| Internal ID | 38e0f58f-faee-49cc-aeee-c6912e1cb8a4 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | (3R,4E,6Z,15Z)-3-hydroxyoctadeca-4,6,15-trienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h3-4,12-15,17,19H,2,5-11,16H2,1H3,(H,20,21)/b4-3-,13-12-,15-14+/t17-/m0/s1 |
| InChI Key | WOAUICHIUBIWJY-CBPBFRBYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H30O3 |
| Molecular Weight | 294.40 g/mol |
| Exact Mass | 294.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.63 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9620 | 96.20% |
| Caco-2 | - | 0.5509 | 55.09% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5073 | 50.73% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8141 | 81.41% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8338 | 83.38% |
| BSEP inhibitior | + | 0.6224 | 62.24% |
| P-glycoprotein inhibitior | - | 0.8233 | 82.33% |
| P-glycoprotein substrate | - | 0.9289 | 92.89% |
| CYP3A4 substrate | - | 0.5647 | 56.47% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8674 | 86.74% |
| CYP3A4 inhibition | - | 0.8604 | 86.04% |
| CYP2C9 inhibition | - | 0.8816 | 88.16% |
| CYP2C19 inhibition | - | 0.9179 | 91.79% |
| CYP2D6 inhibition | - | 0.9407 | 94.07% |
| CYP1A2 inhibition | - | 0.7081 | 70.81% |
| CYP2C8 inhibition | - | 0.9046 | 90.46% |
| CYP inhibitory promiscuity | - | 0.8832 | 88.32% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7320 | 73.20% |
| Carcinogenicity (trinary) | Non-required | 0.7084 | 70.84% |
| Eye corrosion | - | 0.5775 | 57.75% |
| Eye irritation | + | 0.7700 | 77.00% |
| Skin irritation | - | 0.5190 | 51.90% |
| Skin corrosion | - | 0.7392 | 73.92% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4304 | 43.04% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7050 | 70.50% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.7658 | 76.58% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7748 | 77.48% |
| Acute Oral Toxicity (c) | III | 0.5277 | 52.77% |
| Estrogen receptor binding | + | 0.5331 | 53.31% |
| Androgen receptor binding | - | 0.6265 | 62.65% |
| Thyroid receptor binding | + | 0.7106 | 71.06% |
| Glucocorticoid receptor binding | + | 0.6104 | 61.04% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.8866 | 88.66% |
| Honey bee toxicity | - | 0.9634 | 96.34% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5049 | 50.49% |
| Fish aquatic toxicity | + | 0.6454 | 64.54% |
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 | 96.34% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.33% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.50% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.06% | 90.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.94% | 97.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.85% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.52% | 96.47% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.52% | 97.21% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.42% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.07% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.83% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.01% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.56% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163002092 |
| LOTUS | LTS0113115 |
| wikiData | Q105309412 |