(Z,2R)-2-methoxyhexadec-5-enoic acid
| Internal ID | 10722d27-b529-4786-9b24-f65e03979a54 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (Z,2R)-2-methoxyhexadec-5-enoic acid |
| SMILES (Canonical) | CCCCCCCCCCC=CCCC(C(=O)O)OC |
| SMILES (Isomeric) | CCCCCCCCCC/C=C\CC[C@H](C(=O)O)OC |
| InChI | InChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h12-13,16H,3-11,14-15H2,1-2H3,(H,18,19)/b13-12-/t16-/m1/s1 |
| InChI Key | IZQFBIOUXQEERU-BFFYNSAMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H32O3 |
| Molecular Weight | 284.40 g/mol |
| Exact Mass | 284.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 4.95 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9827 | 98.27% |
| Caco-2 | + | 0.6558 | 65.58% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5749 | 57.49% |
| OATP2B1 inhibitior | - | 0.8470 | 84.70% |
| OATP1B1 inhibitior | + | 0.8328 | 83.28% |
| OATP1B3 inhibitior | + | 0.8608 | 86.08% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6704 | 67.04% |
| P-glycoprotein inhibitior | - | 0.8634 | 86.34% |
| P-glycoprotein substrate | - | 0.9059 | 90.59% |
| CYP3A4 substrate | - | 0.5986 | 59.86% |
| CYP2C9 substrate | + | 0.6230 | 62.30% |
| CYP2D6 substrate | - | 0.8745 | 87.45% |
| CYP3A4 inhibition | - | 0.9333 | 93.33% |
| CYP2C9 inhibition | - | 0.8817 | 88.17% |
| CYP2C19 inhibition | - | 0.9067 | 90.67% |
| CYP2D6 inhibition | - | 0.9310 | 93.10% |
| CYP1A2 inhibition | - | 0.5420 | 54.20% |
| CYP2C8 inhibition | - | 0.9140 | 91.40% |
| CYP inhibitory promiscuity | - | 0.8527 | 85.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7438 | 74.38% |
| Carcinogenicity (trinary) | Non-required | 0.7038 | 70.38% |
| Eye corrosion | + | 0.4705 | 47.05% |
| Eye irritation | + | 0.8485 | 84.85% |
| Skin irritation | - | 0.6863 | 68.63% |
| Skin corrosion | - | 0.9782 | 97.82% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7040 | 70.40% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6448 | 64.48% |
| skin sensitisation | + | 0.8134 | 81.34% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.6925 | 69.25% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7537 | 75.37% |
| Acute Oral Toxicity (c) | IV | 0.5046 | 50.46% |
| Estrogen receptor binding | - | 0.5237 | 52.37% |
| Androgen receptor binding | - | 0.4883 | 48.83% |
| Thyroid receptor binding | + | 0.7085 | 70.85% |
| Glucocorticoid receptor binding | - | 0.5867 | 58.67% |
| Aromatase binding | - | 0.8445 | 84.45% |
| PPAR gamma | + | 0.7948 | 79.48% |
| Honey bee toxicity | - | 0.9712 | 97.12% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7534 | 75.34% |
| Fish aquatic toxicity | + | 0.9319 | 93.19% |
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 | 97.68% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.10% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.36% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.08% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.28% | 97.29% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.70% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.13% | 93.56% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.45% | 97.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.32% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.97% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.16% | 92.86% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.86% | 96.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.66% | 91.81% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.13% | 97.21% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.03% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.71% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.22% | 85.94% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.11% | 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 | 162937253 |
| LOTUS | LTS0051945 |
| wikiData | Q105123370 |