1-[(2S)-2,3-dihydroxypropoxy]octadec-4-en-6-one
| Internal ID | f3069f93-1df2-482e-bd4c-6279873b2e52 |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Monoradylglycerols > Monoalkylglycerols |
| IUPAC Name | 1-[(2S)-2,3-dihydroxypropoxy]octadec-4-en-6-one |
| SMILES (Canonical) | CCCCCCCCCCCCC(=O)C=CCCCOCC(CO)O |
| SMILES (Isomeric) | CCCCCCCCCCCCC(=O)C=CCCCOC[C@H](CO)O |
| InChI | InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-12-15-20(23)16-13-11-14-17-25-19-21(24)18-22/h13,16,21-22,24H,2-12,14-15,17-19H2,1H3/t21-/m0/s1 |
| InChI Key | UJRKZHMKHFVGBP-NRFANRHFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H40O4 |
| Molecular Weight | 356.50 g/mol |
| Exact Mass | 356.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.57 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of 1-[(2S)-2,3-dihydroxypropoxy]octadec-4-en-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/1-2s-23-dihydroxypropoxyoctadec-4-en-6-one.jpg "2D Structure of 1-[(2S)-2,3-dihydroxypropoxy]octadec-4-en-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9200 | 92.00% |
| Caco-2 | - | 0.6007 | 60.07% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7227 | 72.27% |
| OATP2B1 inhibitior | - | 0.8524 | 85.24% |
| OATP1B1 inhibitior | + | 0.8952 | 89.52% |
| OATP1B3 inhibitior | + | 0.9293 | 92.93% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7541 | 75.41% |
| BSEP inhibitior | + | 0.6547 | 65.47% |
| P-glycoprotein inhibitior | - | 0.7198 | 71.98% |
| P-glycoprotein substrate | - | 0.9009 | 90.09% |
| CYP3A4 substrate | + | 0.5565 | 55.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.7989 | 79.89% |
| CYP2C9 inhibition | - | 0.8865 | 88.65% |
| CYP2C19 inhibition | - | 0.8440 | 84.40% |
| CYP2D6 inhibition | - | 0.8805 | 88.05% |
| CYP1A2 inhibition | - | 0.5968 | 59.68% |
| CYP2C8 inhibition | - | 0.8522 | 85.22% |
| CYP inhibitory promiscuity | - | 0.9567 | 95.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.7302 | 73.02% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | + | 0.7446 | 74.46% |
| Skin irritation | - | 0.8005 | 80.05% |
| Skin corrosion | - | 0.9746 | 97.46% |
| Ames mutagenesis | - | 0.8269 | 82.69% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6452 | 64.52% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8187 | 81.87% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.9667 | 96.67% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5651 | 56.51% |
| Acute Oral Toxicity (c) | IV | 0.6825 | 68.25% |
| Estrogen receptor binding | + | 0.5836 | 58.36% |
| Androgen receptor binding | - | 0.7203 | 72.03% |
| Thyroid receptor binding | + | 0.5328 | 53.28% |
| Glucocorticoid receptor binding | - | 0.5055 | 50.55% |
| Aromatase binding | - | 0.6583 | 65.83% |
| PPAR gamma | - | 0.6198 | 61.98% |
| Honey bee toxicity | - | 0.9531 | 95.31% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5736 | 57.36% |
| Fish aquatic toxicity | + | 0.7388 | 73.88% |
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 | 98.43% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 98.08% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.40% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.85% | 89.63% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 88.29% | 86.67% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.96% | 92.86% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.71% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.68% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.67% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.40% | 94.45% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.22% | 91.81% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.18% | 92.88% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.08% | 96.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.88% | 85.94% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.78% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.64% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.45% | 94.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.98% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.53% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.24% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.50% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162918283 |
| LOTUS | LTS0180533 |
| wikiData | Q105274132 |