13-Hydroxyoctadecatrienoic acid
| Internal ID | 3d321d4a-be42-4d0e-8d13-31c01f9ffbda |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | (2E,4E,6E)-13-hydroxyoctadeca-2,4,6-trienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6,8,10,13,16-17,19H,2-3,5,7,9,11-12,14-15H2,1H3,(H,20,21)/b6-4+,10-8+,16-13+ |
| InChI Key | LYESOFIGCSDUHK-MBVLGPQWSA-N |
| Popularity | 25 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 | 5.30 |
| Atomic LogP (AlogP) | 4.63 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| SCHEMBL9489438 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | + | 0.5348 | 53.48% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6237 | 62.37% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.8876 | 88.76% |
| OATP1B3 inhibitior | + | 0.8328 | 83.28% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4730 | 47.30% |
| P-glycoprotein inhibitior | - | 0.8018 | 80.18% |
| P-glycoprotein substrate | - | 0.8507 | 85.07% |
| CYP3A4 substrate | - | 0.5497 | 54.97% |
| CYP2C9 substrate | - | 0.5995 | 59.95% |
| CYP2D6 substrate | - | 0.8951 | 89.51% |
| 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 | - | 0.8877 | 88.77% |
| CYP inhibitory promiscuity | - | 0.8944 | 89.44% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7735 | 77.35% |
| Carcinogenicity (trinary) | Non-required | 0.7187 | 71.87% |
| Eye corrosion | + | 0.5094 | 50.94% |
| Eye irritation | + | 0.5676 | 56.76% |
| Skin irritation | + | 0.5342 | 53.42% |
| Skin corrosion | - | 0.6600 | 66.00% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6741 | 67.41% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6573 | 65.73% |
| skin sensitisation | + | 0.5799 | 57.99% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.8217 | 82.17% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5635 | 56.35% |
| Acute Oral Toxicity (c) | IV | 0.6309 | 63.09% |
| Estrogen receptor binding | + | 0.6985 | 69.85% |
| Androgen receptor binding | - | 0.6281 | 62.81% |
| Thyroid receptor binding | + | 0.5836 | 58.36% |
| Glucocorticoid receptor binding | - | 0.5159 | 51.59% |
| Aromatase binding | + | 0.5507 | 55.07% |
| PPAR gamma | + | 0.8742 | 87.42% |
| Honey bee toxicity | - | 0.9814 | 98.14% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.89% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.91% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.15% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.95% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.94% | 92.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.35% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.97% | 89.63% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.76% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.66% | 93.56% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 85.83% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.60% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.35% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.66% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.82% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.76% | 89.34% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.54% | 96.47% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.87% | 85.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.15% | 96.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.66% | 97.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.57% | 91.81% |
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 | 88470551 |
| LOTUS | LTS0214233 |
| wikiData | Q104375728 |