MG(18:4(6Z,9Z,12Z,15Z)/0:0/0:0)
| Internal ID | da08d15c-41f6-4526-a4fa-7f7e9be6a086 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | [(2S)-2,3-dihydroxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,12-13,20,22-23H,2,5,8,11,14-19H2,1H3/b4-3-,7-6-,10-9-,13-12-/t20-/m0/s1 |
| InChI Key | YICVZGXPPMTJCG-LIYQNMAISA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C21H34O4 |
| Molecular Weight | 350.50 g/mol |
| Exact Mass | 350.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.25 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 15 |
| 1-stearidonoyl-glycerol |
| CHEBI:192220 |
| MAG(18:4n3/0:0) |
| MAG(18:4w3/0:0) |
| MG(18:4n3/0:0) |
| MG(18:4w3/0:0) |
| MAG(18:4/0:0) |
| MG(18:4/0:0) |
| 1-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-rac-glycerol |
| [(2S)-2,3-dihydroxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8945 | 89.45% |
| Caco-2 | - | 0.6543 | 65.43% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8112 | 81.12% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.7506 | 75.06% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7437 | 74.37% |
| P-glycoprotein inhibitior | - | 0.5649 | 56.49% |
| P-glycoprotein substrate | - | 0.8817 | 88.17% |
| CYP3A4 substrate | - | 0.5157 | 51.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8642 | 86.42% |
| CYP3A4 inhibition | - | 0.8697 | 86.97% |
| CYP2C9 inhibition | - | 0.9095 | 90.95% |
| CYP2C19 inhibition | - | 0.8900 | 89.00% |
| CYP2D6 inhibition | - | 0.9173 | 91.73% |
| CYP1A2 inhibition | - | 0.7257 | 72.57% |
| CYP2C8 inhibition | - | 0.9001 | 90.01% |
| CYP inhibitory promiscuity | - | 0.9416 | 94.16% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.7121 | 71.21% |
| Eye corrosion | - | 0.9719 | 97.19% |
| Eye irritation | - | 0.9017 | 90.17% |
| Skin irritation | - | 0.8498 | 84.98% |
| Skin corrosion | - | 0.9562 | 95.62% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6613 | 66.13% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8843 | 88.43% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.9263 | 92.63% |
| Acute Oral Toxicity (c) | IV | 0.5392 | 53.92% |
| Estrogen receptor binding | + | 0.7375 | 73.75% |
| Androgen receptor binding | - | 0.9483 | 94.83% |
| Thyroid receptor binding | - | 0.5331 | 53.31% |
| Glucocorticoid receptor binding | + | 0.5444 | 54.44% |
| Aromatase binding | - | 0.5881 | 58.81% |
| PPAR gamma | + | 0.6304 | 63.04% |
| Honey bee toxicity | - | 0.9402 | 94.02% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.4339 | 43.39% |
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 | 97.67% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.82% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.59% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.50% | 96.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.31% | 97.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.19% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.28% | 94.33% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 80.57% | 90.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.32% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53480980 |
| LOTUS | LTS0242826 |
| wikiData | Q76727347 |