20-Methylhenicosanoic acid
| Internal ID | bf7fba8e-bfa3-4d3a-92cc-fad0b00eb528 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 20-methylhenicosanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H44O2/c1-21(2)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(23)24/h21H,3-20H2,1-2H3,(H,23,24) |
| InChI Key | HJVKLVGLKNGYGQ-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C22H44O2 |
| Molecular Weight | 340.60 g/mol |
| Exact Mass | 340.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 7.75 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 19 |
| 20-methylhenicosanoic acid |
| 20-methyl-henicosanoic acid |
| 20-methyl-heneicosanoic acid |
| 20-methylheneicosanoic acid |
| SCHEMBL2803079 |
| CHEBI:84901 |
| LMFA01020019 |
| Q27158165 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.5358 | 53.58% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6976 | 69.76% |
| OATP2B1 inhibitior | - | 0.8504 | 85.04% |
| OATP1B1 inhibitior | + | 0.9649 | 96.49% |
| OATP1B3 inhibitior | + | 0.8226 | 82.26% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5838 | 58.38% |
| P-glycoprotein inhibitior | - | 0.7718 | 77.18% |
| P-glycoprotein substrate | - | 0.9388 | 93.88% |
| CYP3A4 substrate | - | 0.6891 | 68.91% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8908 | 89.08% |
| CYP3A4 inhibition | - | 0.9730 | 97.30% |
| CYP2C9 inhibition | - | 0.8862 | 88.62% |
| CYP2C19 inhibition | - | 0.9645 | 96.45% |
| CYP2D6 inhibition | - | 0.9678 | 96.78% |
| CYP1A2 inhibition | + | 0.5432 | 54.32% |
| CYP2C8 inhibition | - | 0.9954 | 99.54% |
| CYP inhibitory promiscuity | - | 0.9773 | 97.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6515 | 65.15% |
| Carcinogenicity (trinary) | Non-required | 0.7471 | 74.71% |
| Eye corrosion | + | 0.9732 | 97.32% |
| Eye irritation | + | 0.9564 | 95.64% |
| Skin irritation | - | 0.5728 | 57.28% |
| Skin corrosion | - | 0.9639 | 96.39% |
| Ames mutagenesis | - | 0.9700 | 97.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5811 | 58.11% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5929 | 59.29% |
| skin sensitisation | + | 0.8972 | 89.72% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6208 | 62.08% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7163 | 71.63% |
| Acute Oral Toxicity (c) | III | 0.6844 | 68.44% |
| Estrogen receptor binding | - | 0.7316 | 73.16% |
| Androgen receptor binding | - | 0.9087 | 90.87% |
| Thyroid receptor binding | + | 0.6021 | 60.21% |
| Glucocorticoid receptor binding | - | 0.6109 | 61.09% |
| Aromatase binding | - | 0.7745 | 77.45% |
| PPAR gamma | + | 0.8115 | 81.15% |
| Honey bee toxicity | - | 0.9912 | 99.12% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9160 | 91.60% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.73% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.98% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.84% | 99.17% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 91.78% | 92.26% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.29% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.86% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.26% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.48% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.96% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.53% | 93.31% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.42% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5282603 |
| LOTUS | LTS0054251 |
| wikiData | Q27158165 |