[(2S)-2,3-dihydroxypropyl] (Z)-20-methylhenicos-5-enoate
| Internal ID | d842ec6f-6264-4737-bdad-0be5adcbadb4 |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Monoradylglycerols > Monoacylglycerols > 1-monoacylglycerols |
| IUPAC Name | [(2S)-2,3-dihydroxypropyl] (Z)-20-methylhenicos-5-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H48O4/c1-23(2)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-25(28)29-22-24(27)21-26/h12,14,23-24,26-27H,3-11,13,15-22H2,1-2H3/b14-12-/t24-/m0/s1 |
| InChI Key | MPXRWZKBFNUKJV-JYAZYPBOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H48O4 |
| Molecular Weight | 412.60 g/mol |
| Exact Mass | 412.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 8.40 |
| Atomic LogP (AlogP) | 6.34 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
![2D Structure of [(2S)-2,3-dihydroxypropyl] (Z)-20-methylhenicos-5-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/2s-23-dihydroxypropyl-z-20-methylhenicos-5-enoate.jpg "2D Structure of [(2S)-2,3-dihydroxypropyl] (Z)-20-methylhenicos-5-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9169 | 91.69% |
| Caco-2 | - | 0.7127 | 71.27% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8488 | 84.88% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.8920 | 89.20% |
| OATP1B3 inhibitior | + | 0.9280 | 92.80% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8092 | 80.92% |
| P-glycoprotein inhibitior | - | 0.6038 | 60.38% |
| P-glycoprotein substrate | - | 0.8480 | 84.80% |
| CYP3A4 substrate | + | 0.5294 | 52.94% |
| 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 | - | 0.9474 | 94.74% |
| CYP inhibitory promiscuity | - | 0.9692 | 96.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.7414 | 74.14% |
| Eye corrosion | - | 0.9704 | 97.04% |
| Eye irritation | - | 0.6115 | 61.15% |
| Skin irritation | - | 0.8444 | 84.44% |
| Skin corrosion | - | 0.9830 | 98.30% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4581 | 45.81% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7815 | 78.15% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.9681 | 96.81% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8634 | 86.34% |
| Acute Oral Toxicity (c) | IV | 0.4908 | 49.08% |
| Estrogen receptor binding | - | 0.4772 | 47.72% |
| Androgen receptor binding | - | 0.9065 | 90.65% |
| Thyroid receptor binding | - | 0.6116 | 61.16% |
| Glucocorticoid receptor binding | + | 0.6156 | 61.56% |
| Aromatase binding | - | 0.7647 | 76.47% |
| PPAR gamma | + | 0.6230 | 62.30% |
| Honey bee toxicity | - | 0.9298 | 92.98% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6345 | 63.45% |
| 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 | 94.06% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.19% | 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% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.64% | 87.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.71% | 100.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 83.61% | 92.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.63% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.32% | 94.45% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 81.00% | 89.92% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.93% | 94.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.78% | 91.11% |
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 | 11112414 |
| LOTUS | LTS0193275 |
| wikiData | Q105169806 |