(Z)-9,10-dideuteriooctadec-9-enoic acid
| Internal ID | b615a9c0-4fa1-4c78-a9b0-fbe263a83cd8 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (Z)-9,10-dideuteriooctadec-9-enoic acid |
| SMILES (Canonical) | CCCCCCCCC=CCCCCCCCC(=O)O |
| SMILES (Isomeric) | [2H]/C(=C(\[2H])/CCCCCCCC(=O)O)/CCCCCCCC |
| InChI | InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-/i9D,10D |
| InChI Key | ZQPPMHVWECSIRJ-FGFBQCSHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H34O2 |
| Molecular Weight | 284.50 g/mol |
| Exact Mass | 284.268433815 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.11 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| 5711-29-5 |
| (Z)-9,10-dideuteriooctadec-9-enoic acid |
| Oleic acid(d2) |
| 9Z-octadecenoic acid(d2) |
| OLEIC-9,10-D2 ACID |
| OLEICACID(9,10-D2) |
| HY-N1446S1 |
| LMFA01030810 |
| MS-24058 |
| 9-Octadecenoic-9,10-d2acid,(Z)-(9ci) |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.5104 | 51.04% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Plasma membrane | 0.4353 | 43.53% |
| OATP2B1 inhibitior | - | 0.8488 | 84.88% |
| OATP1B1 inhibitior | + | 0.8836 | 88.36% |
| OATP1B3 inhibitior | - | 0.4518 | 45.18% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7377 | 73.77% |
| P-glycoprotein inhibitior | - | 0.8003 | 80.03% |
| P-glycoprotein substrate | - | 0.9394 | 93.94% |
| CYP3A4 substrate | - | 0.7019 | 70.19% |
| CYP2C9 substrate | + | 0.6276 | 62.76% |
| CYP2D6 substrate | - | 0.8766 | 87.66% |
| CYP3A4 inhibition | - | 0.9315 | 93.15% |
| CYP2C9 inhibition | - | 0.8999 | 89.99% |
| CYP2C19 inhibition | - | 0.9384 | 93.84% |
| CYP2D6 inhibition | - | 0.9493 | 94.93% |
| CYP1A2 inhibition | + | 0.8335 | 83.35% |
| CYP2C8 inhibition | - | 0.9462 | 94.62% |
| CYP inhibitory promiscuity | - | 0.9075 | 90.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7035 | 70.35% |
| Carcinogenicity (trinary) | Non-required | 0.6701 | 67.01% |
| Eye corrosion | + | 0.9073 | 90.73% |
| Eye irritation | + | 0.8148 | 81.48% |
| Skin irritation | + | 0.7955 | 79.55% |
| Skin corrosion | - | 0.5326 | 53.26% |
| Ames mutagenesis | - | 0.9900 | 99.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4474 | 44.74% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.8230 | 82.30% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.7764 | 77.64% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6271 | 62.71% |
| Acute Oral Toxicity (c) | IV | 0.8538 | 85.38% |
| Estrogen receptor binding | - | 0.7031 | 70.31% |
| Androgen receptor binding | - | 0.7961 | 79.61% |
| Thyroid receptor binding | + | 0.5877 | 58.77% |
| Glucocorticoid receptor binding | - | 0.7668 | 76.68% |
| Aromatase binding | - | 0.7907 | 79.07% |
| PPAR gamma | + | 0.5434 | 54.34% |
| Honey bee toxicity | - | 0.9963 | 99.63% |
| Biodegradation | + | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7410 | 74.10% |
| Fish aquatic toxicity | + | 0.9726 | 97.26% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha |
600 nM |
IC50 |
via Super-PRED
|
| CHEMBL2219 | P35236 | Protein-tyrosine phosphatase LC-PTP |
801 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.97% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.56% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.16% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.14% | 89.63% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 93.36% | 97.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.93% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.65% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.24% | 96.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.84% | 85.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.86% | 97.29% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.06% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.12% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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