[(2S)-2,3-dihydroxypropyl] (2S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate
| Internal ID | ea2773fc-84c2-4bb9-ba61-04a41f406fb2 |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Monoradylglycerols > Monoacylglycerols > 1-monoacylglycerols |
| IUPAC Name | [(2S)-2,3-dihydroxypropyl] (2S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H38O5/c1-4-5-6-12-15-20(2)16-13-10-8-7-9-11-14-17-22(27-3)23(26)28-19-21(25)18-24/h4,7-8,20-22,24-25H,1,5-6,10,12-19H2,2-3H3/t20?,21-,22-/m0/s1 |
| InChI Key | ZOURGFUMJSSZCY-QIFDKBNDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H38O5 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 3.79 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of [(2S)-2,3-dihydroxypropyl] (2S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate](https://plantaedb.com/storage/docs/compounds/2023/11/2s-23-dihydroxypropyl-2s-2-methoxy-12-methyloctadeca-717-dien-5-ynoate.jpg "2D Structure of [(2S)-2,3-dihydroxypropyl] (2S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8463 | 84.63% |
| Caco-2 | - | 0.6820 | 68.20% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7841 | 78.41% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8700 | 87.00% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6612 | 66.12% |
| P-glycoprotein inhibitior | - | 0.4410 | 44.10% |
| P-glycoprotein substrate | - | 0.6308 | 63.08% |
| CYP3A4 substrate | + | 0.6353 | 63.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8711 | 87.11% |
| CYP3A4 inhibition | + | 0.5520 | 55.20% |
| CYP2C9 inhibition | - | 0.8611 | 86.11% |
| CYP2C19 inhibition | - | 0.8550 | 85.50% |
| CYP2D6 inhibition | - | 0.9230 | 92.30% |
| CYP1A2 inhibition | - | 0.7475 | 74.75% |
| CYP2C8 inhibition | - | 0.7030 | 70.30% |
| CYP inhibitory promiscuity | - | 0.9665 | 96.65% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.7739 | 77.39% |
| Eye corrosion | - | 0.9651 | 96.51% |
| Eye irritation | - | 0.9371 | 93.71% |
| Skin irritation | - | 0.8195 | 81.95% |
| Skin corrosion | - | 0.9628 | 96.28% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7629 | 76.29% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7725 | 77.25% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.9020 | 90.20% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6424 | 64.24% |
| Acute Oral Toxicity (c) | III | 0.5575 | 55.75% |
| Estrogen receptor binding | + | 0.7439 | 74.39% |
| Androgen receptor binding | - | 0.5512 | 55.12% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6457 | 64.57% |
| Aromatase binding | - | 0.5393 | 53.93% |
| PPAR gamma | - | 0.5315 | 53.15% |
| Honey bee toxicity | - | 0.7053 | 70.53% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8771 | 87.71% |
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 | 96.31% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.60% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.09% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.82% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.69% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.50% | 97.29% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.21% | 89.34% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.11% | 97.21% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.93% | 87.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.46% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.39% | 96.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.73% | 95.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.36% | 96.47% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.54% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.30% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162977645 |
| LOTUS | LTS0148731 |
| wikiData | Q105380726 |