11R-hydroxy12E-octadecenoic acid
| Internal ID | f3f67989-5ac5-4570-8777-6ca97bfae73e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (E,11R)-11-hydroxyoctadec-12-enoic acid |
| SMILES (Canonical) | CCCCCC=CC(CCCCCCCCCC(=O)O)O |
| SMILES (Isomeric) | CCCCC/C=C/[C@@H](CCCCCCCCCC(=O)O)O |
| InChI | InChI=1S/C18H34O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h11,14,17,19H,2-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+/t17-/m0/s1 |
| InChI Key | ONAMALXVRDKFRJ-WKOYGUFESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H34O3 |
| Molecular Weight | 298.50 g/mol |
| Exact Mass | 298.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.08 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 15 |
| 11R-hydroxy12E-octadecenoic acid |
| 11R-HOME |
| CHEBI:179213 |
| LMFA02000095 |
| (E,11R)-11-hydroxyoctadec-12-enoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | - | 0.5480 | 54.80% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6237 | 62.37% |
| OATP2B1 inhibitior | - | 0.8481 | 84.81% |
| OATP1B1 inhibitior | + | 0.7870 | 78.70% |
| OATP1B3 inhibitior | + | 0.8328 | 83.28% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5131 | 51.31% |
| P-glycoprotein inhibitior | - | 0.8548 | 85.48% |
| P-glycoprotein substrate | - | 0.9161 | 91.61% |
| CYP3A4 substrate | - | 0.6175 | 61.75% |
| CYP2C9 substrate | + | 0.6045 | 60.45% |
| CYP2D6 substrate | - | 0.8576 | 85.76% |
| 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 | - | 0.9232 | 92.32% |
| 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 | + | 0.8135 | 81.35% |
| Skin irritation | + | 0.5342 | 53.42% |
| Skin corrosion | - | 0.6600 | 66.00% |
| Ames mutagenesis | - | 0.9800 | 98.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4194 | 41.94% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6571 | 65.71% |
| skin sensitisation | + | 0.5799 | 57.99% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.8217 | 82.17% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7863 | 78.63% |
| Acute Oral Toxicity (c) | IV | 0.6309 | 63.09% |
| Estrogen receptor binding | + | 0.6173 | 61.73% |
| Androgen receptor binding | - | 0.8415 | 84.15% |
| Thyroid receptor binding | - | 0.5135 | 51.35% |
| Glucocorticoid receptor binding | - | 0.7001 | 70.01% |
| Aromatase binding | - | 0.7623 | 76.23% |
| PPAR gamma | + | 0.8400 | 84.00% |
| Honey bee toxicity | - | 0.9853 | 98.53% |
| Biodegradation | + | 0.8250 | 82.50% |
| 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 | 98.29% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.79% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.39% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.65% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.31% | 92.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.88% | 90.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.72% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.59% | 93.56% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 90.34% | 97.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.43% | 85.94% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 89.13% | 96.00% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 88.97% | 92.26% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.92% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.85% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.92% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.39% | 91.81% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.48% | 91.19% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.09% | 98.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.49% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.33% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.95% | 93.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.05% | 96.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.04% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 56935871 |
| LOTUS | LTS0271765 |
| wikiData | Q105194572 |