2-Methylhexacos-17-enoic acid
| Internal ID | 525b778d-2bac-499a-ae7c-e7c9e5e62bac |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids |
| IUPAC Name | 2-methylhexacos-17-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H52O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2)27(28)29/h10-11,26H,3-9,12-25H2,1-2H3,(H,28,29) |
| InChI Key | NSAOXSCITFUJJL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H52O2 |
| Molecular Weight | 408.70 g/mol |
| Exact Mass | 408.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 12.20 |
| Atomic LogP (AlogP) | 9.48 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | - | 0.6972 | 69.72% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Plasma membrane | 0.5085 | 50.85% |
| OATP2B1 inhibitior | - | 0.8511 | 85.11% |
| OATP1B1 inhibitior | + | 0.8281 | 82.81% |
| OATP1B3 inhibitior | - | 0.3333 | 33.33% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5116 | 51.16% |
| P-glycoprotein inhibitior | - | 0.6290 | 62.90% |
| P-glycoprotein substrate | - | 0.9407 | 94.07% |
| CYP3A4 substrate | - | 0.6506 | 65.06% |
| CYP2C9 substrate | + | 0.6453 | 64.53% |
| CYP2D6 substrate | - | 0.8826 | 88.26% |
| CYP3A4 inhibition | - | 0.9372 | 93.72% |
| CYP2C9 inhibition | - | 0.8422 | 84.22% |
| CYP2C19 inhibition | - | 0.9431 | 94.31% |
| CYP2D6 inhibition | - | 0.9379 | 93.79% |
| CYP1A2 inhibition | + | 0.7280 | 72.80% |
| CYP2C8 inhibition | - | 0.9702 | 97.02% |
| CYP inhibitory promiscuity | - | 0.8765 | 87.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6615 | 66.15% |
| Carcinogenicity (trinary) | Non-required | 0.6508 | 65.08% |
| Eye corrosion | + | 0.9565 | 95.65% |
| Eye irritation | + | 0.6755 | 67.55% |
| Skin irritation | - | 0.6373 | 63.73% |
| Skin corrosion | - | 0.9684 | 96.84% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4845 | 48.45% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6323 | 63.23% |
| skin sensitisation | + | 0.9569 | 95.69% |
| Respiratory toxicity | - | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.6506 | 65.06% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6887 | 68.87% |
| Acute Oral Toxicity (c) | III | 0.8150 | 81.50% |
| Estrogen receptor binding | - | 0.5621 | 56.21% |
| Androgen receptor binding | - | 0.5318 | 53.18% |
| Thyroid receptor binding | + | 0.5330 | 53.30% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.7628 | 76.28% |
| PPAR gamma | + | 0.6826 | 68.26% |
| Honey bee toxicity | - | 0.9924 | 99.24% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6634 | 66.34% |
| Fish aquatic toxicity | + | 0.9905 | 99.05% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.63% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.52% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.26% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.56% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.73% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.04% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.25% | 92.86% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.98% | 96.47% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.23% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.10% | 85.94% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.59% | 89.63% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.19% | 100.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 87.09% | 97.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.78% | 96.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.38% | 87.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.55% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.74% | 99.35% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.20% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.15% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.62% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.11% | 94.45% |
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 | 86004311 |
| LOTUS | LTS0186182 |
| wikiData | Q105184937 |