[(2S)-2,3-dihydroxypropyl] 23-methyltetracosa-5,9-dienoate
| Internal ID | c14d1351-6d3b-4958-92e5-5e3c38bf4426 |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Monoradylglycerols > Monoacylglycerols > 1-monoacylglycerols |
| IUPAC Name | [(2S)-2,3-dihydroxypropyl] 23-methyltetracosa-5,9-dienoate |
| SMILES (Canonical) | CC(C)CCCCCCCCCCCCC=CCCC=CCCCC(=O)OCC(CO)O |
| SMILES (Isomeric) | CC(C)CCCCCCCCCCCCC=CCCC=CCCCC(=O)OC[C@H](CO)O |
| InChI | InChI=1S/C28H52O4/c1-26(2)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-28(31)32-25-27(30)24-29/h7,9,15,17,26-27,29-30H,3-6,8,10-14,16,18-25H2,1-2H3/t27-/m0/s1 |
| InChI Key | GXLCJJYXZFAKQM-MHZLTWQESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H52O4 |
| Molecular Weight | 452.70 g/mol |
| Exact Mass | 452.38656014 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 8.90 |
| Atomic LogP (AlogP) | 7.28 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
![2D Structure of [(2S)-2,3-dihydroxypropyl] 23-methyltetracosa-5,9-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/2s-23-dihydroxypropyl-23-methyltetracosa-59-dienoate.jpg "2D Structure of [(2S)-2,3-dihydroxypropyl] 23-methyltetracosa-5,9-dienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9169 | 91.69% |
| Caco-2 | - | 0.7783 | 77.83% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8488 | 84.88% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.8912 | 89.12% |
| OATP1B3 inhibitior | + | 0.9280 | 92.80% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6393 | 63.93% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.8292 | 82.92% |
| CYP3A4 substrate | + | 0.5344 | 53.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8734 | 87.34% |
| CYP3A4 inhibition | - | 0.7718 | 77.18% |
| CYP2C9 inhibition | - | 0.8580 | 85.80% |
| CYP2C19 inhibition | - | 0.8978 | 89.78% |
| CYP2D6 inhibition | - | 0.9264 | 92.64% |
| CYP1A2 inhibition | - | 0.7566 | 75.66% |
| CYP2C8 inhibition | - | 0.9411 | 94.11% |
| CYP inhibitory promiscuity | - | 0.9692 | 96.92% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.7414 | 74.14% |
| Eye corrosion | - | 0.9704 | 97.04% |
| Eye irritation | - | 0.7684 | 76.84% |
| Skin irritation | - | 0.8444 | 84.44% |
| Skin corrosion | - | 0.9830 | 98.30% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4115 | 41.15% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7815 | 78.15% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.9681 | 96.81% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8713 | 87.13% |
| Acute Oral Toxicity (c) | IV | 0.4908 | 49.08% |
| Estrogen receptor binding | - | 0.5157 | 51.57% |
| Androgen receptor binding | - | 0.9047 | 90.47% |
| Thyroid receptor binding | - | 0.5796 | 57.96% |
| Glucocorticoid receptor binding | + | 0.5654 | 56.54% |
| Aromatase binding | - | 0.6898 | 68.98% |
| PPAR gamma | + | 0.5659 | 56.59% |
| Honey bee toxicity | - | 0.9294 | 92.94% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6245 | 62.45% |
| Fish aquatic toxicity | + | 0.8666 | 86.66% |
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 | 97.09% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.54% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.45% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.10% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.35% | 89.63% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.36% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.50% | 96.47% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.91% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.81% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.54% | 91.19% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.06% | 87.45% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 83.93% | 92.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.71% | 100.00% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 83.12% | 89.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.65% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.35% | 97.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.93% | 94.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.78% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.20% | 94.73% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.06% | 97.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162863492 |
| LOTUS | LTS0219347 |
| wikiData | Q105023167 |