2-Hydroxy-22-methyltetracosanoic acid
| Internal ID | aaa7c564-5579-4dad-8901-8a2cf9c099aa |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids |
| IUPAC Name | 2-hydroxy-22-methyltetracosanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H50O3/c1-3-23(2)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24(26)25(27)28/h23-24,26H,3-22H2,1-2H3,(H,27,28) |
| InChI Key | IJYLBYZUFMZUOS-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C25H50O3 |
| Molecular Weight | 398.70 g/mol |
| Exact Mass | 398.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 11.00 |
| Atomic LogP (AlogP) | 7.89 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 22 |
| 52900-16-0 |
| RefChem:87363 |
| 2-Hydroxy-22-methyltetracosanoate |
| CHEBI:172636 |
| DTXSID001285510 |
| LMFA01030969 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9663 | 96.63% |
| Caco-2 | - | 0.6894 | 68.94% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7943 | 79.43% |
| OATP2B1 inhibitior | - | 0.8499 | 84.99% |
| OATP1B1 inhibitior | + | 0.9326 | 93.26% |
| OATP1B3 inhibitior | + | 0.9222 | 92.22% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6541 | 65.41% |
| P-glycoprotein inhibitior | - | 0.7280 | 72.80% |
| P-glycoprotein substrate | - | 0.9216 | 92.16% |
| CYP3A4 substrate | - | 0.6489 | 64.89% |
| CYP2C9 substrate | + | 0.6012 | 60.12% |
| CYP2D6 substrate | - | 0.8609 | 86.09% |
| CYP3A4 inhibition | - | 0.9109 | 91.09% |
| CYP2C9 inhibition | - | 0.8469 | 84.69% |
| CYP2C19 inhibition | - | 0.9091 | 90.91% |
| CYP2D6 inhibition | - | 0.9299 | 92.99% |
| CYP1A2 inhibition | - | 0.5332 | 53.32% |
| CYP2C8 inhibition | - | 0.9821 | 98.21% |
| CYP inhibitory promiscuity | - | 0.9591 | 95.91% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.7428 | 74.28% |
| Eye corrosion | - | 0.6001 | 60.01% |
| Eye irritation | + | 0.7050 | 70.50% |
| Skin irritation | - | 0.7771 | 77.71% |
| Skin corrosion | - | 0.9071 | 90.71% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6988 | 69.88% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | + | 0.5963 | 59.63% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.7565 | 75.65% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6660 | 66.60% |
| Acute Oral Toxicity (c) | III | 0.5795 | 57.95% |
| Estrogen receptor binding | - | 0.7115 | 71.15% |
| Androgen receptor binding | - | 0.6963 | 69.63% |
| Thyroid receptor binding | + | 0.5136 | 51.36% |
| Glucocorticoid receptor binding | - | 0.5695 | 56.95% |
| Aromatase binding | - | 0.7284 | 72.84% |
| PPAR gamma | + | 0.5650 | 56.50% |
| Honey bee toxicity | - | 0.9892 | 98.92% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8076 | 80.76% |
| Fish aquatic toxicity | + | 0.8995 | 89.95% |
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 | 95.71% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.19% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.12% | 90.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.35% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.24% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.02% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.22% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.65% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.94% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.36% | 96.95% |
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 | 23427392 |
| LOTUS | LTS0166803 |
| wikiData | Q104254344 |