17-Hydroxyoctadec-9-enoic acid
| Internal ID | 79b41125-b142-4469-850f-eae7c78eff45 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 17-hydroxyoctadec-9-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H34O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,17,19H,4-16H2,1H3,(H,20,21) |
| InChI Key | UMIZOHMCQYCZRX-UHFFFAOYSA-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 | 5.60 |
| Atomic LogP (AlogP) | 5.08 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 15 |
| 17-Hydroxyoctadec9-en-Saure |
| 4546-57-0 |
| DTXSID10710825 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9790 | 97.90% |
| Caco-2 | + | 0.5521 | 55.21% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7249 | 72.49% |
| OATP2B1 inhibitior | - | 0.8490 | 84.90% |
| OATP1B1 inhibitior | + | 0.8535 | 85.35% |
| OATP1B3 inhibitior | + | 0.8733 | 87.33% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7363 | 73.63% |
| P-glycoprotein inhibitior | - | 0.8526 | 85.26% |
| P-glycoprotein substrate | - | 0.9423 | 94.23% |
| CYP3A4 substrate | - | 0.5963 | 59.63% |
| CYP2C9 substrate | + | 0.6045 | 60.45% |
| CYP2D6 substrate | - | 0.8576 | 85.76% |
| CYP3A4 inhibition | - | 0.9421 | 94.21% |
| CYP2C9 inhibition | - | 0.9249 | 92.49% |
| CYP2C19 inhibition | - | 0.9569 | 95.69% |
| CYP2D6 inhibition | - | 0.9608 | 96.08% |
| CYP1A2 inhibition | + | 0.6077 | 60.77% |
| CYP2C8 inhibition | - | 0.9864 | 98.64% |
| CYP inhibitory promiscuity | - | 0.9415 | 94.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7535 | 75.35% |
| Carcinogenicity (trinary) | Non-required | 0.7337 | 73.37% |
| Eye corrosion | + | 0.6149 | 61.49% |
| Eye irritation | + | 0.8189 | 81.89% |
| Skin irritation | + | 0.5681 | 56.81% |
| Skin corrosion | - | 0.7900 | 79.00% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6543 | 65.43% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.7446 | 74.46% |
| skin sensitisation | + | 0.5541 | 55.41% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.7864 | 78.64% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7938 | 79.38% |
| Acute Oral Toxicity (c) | III | 0.5647 | 56.47% |
| Estrogen receptor binding | - | 0.7287 | 72.87% |
| Androgen receptor binding | - | 0.8799 | 87.99% |
| Thyroid receptor binding | + | 0.6967 | 69.67% |
| Glucocorticoid receptor binding | - | 0.6710 | 67.10% |
| Aromatase binding | - | 0.8637 | 86.37% |
| PPAR gamma | + | 0.8534 | 85.34% |
| Honey bee toxicity | - | 0.9756 | 97.56% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9315 | 93.15% |
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 | 96.65% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.26% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.44% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.55% | 96.47% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.72% | 100.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.74% | 97.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.97% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.80% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.07% | 97.29% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 84.54% | 92.26% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.26% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.92% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.25% | 100.00% |
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 | 54360825 |
| LOTUS | LTS0235744 |
| wikiData | Q82646256 |