2,3-Dihydroxypropyl 6-methylocta-2,4-dienoate
| Internal ID | af05b225-cb39-4802-a052-ede05c6465c3 |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Monoradylglycerols > Monoacylglycerols > 1-monoacylglycerols |
| IUPAC Name | 2,3-dihydroxypropyl 6-methylocta-2,4-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H20O4/c1-3-10(2)6-4-5-7-12(15)16-9-11(14)8-13/h4-7,10-11,13-14H,3,8-9H2,1-2H3 |
| InChI Key | NOGDBKGCSWHQHI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H20O4 |
| Molecular Weight | 228.28 g/mol |
| Exact Mass | 228.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9081 | 90.81% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7508 | 75.08% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.8866 | 88.66% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7676 | 76.76% |
| P-glycoprotein inhibitior | - | 0.9839 | 98.39% |
| P-glycoprotein substrate | - | 0.9086 | 90.86% |
| CYP3A4 substrate | - | 0.5448 | 54.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8991 | 89.91% |
| CYP3A4 inhibition | - | 0.8480 | 84.80% |
| CYP2C9 inhibition | - | 0.9164 | 91.64% |
| CYP2C19 inhibition | - | 0.8924 | 89.24% |
| CYP2D6 inhibition | - | 0.9230 | 92.30% |
| CYP1A2 inhibition | - | 0.8079 | 80.79% |
| CYP2C8 inhibition | - | 0.9301 | 93.01% |
| CYP inhibitory promiscuity | - | 0.9464 | 94.64% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.7341 | 73.41% |
| Eye corrosion | - | 0.9382 | 93.82% |
| Eye irritation | - | 0.8421 | 84.21% |
| Skin irritation | - | 0.8087 | 80.87% |
| Skin corrosion | - | 0.8906 | 89.06% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5222 | 52.22% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8109 | 81.09% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.8889 | 88.89% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7283 | 72.83% |
| Acute Oral Toxicity (c) | III | 0.5118 | 51.18% |
| Estrogen receptor binding | - | 0.7119 | 71.19% |
| Androgen receptor binding | - | 0.8526 | 85.26% |
| Thyroid receptor binding | - | 0.7161 | 71.61% |
| Glucocorticoid receptor binding | - | 0.4767 | 47.67% |
| Aromatase binding | - | 0.5072 | 50.72% |
| PPAR gamma | - | 0.6505 | 65.05% |
| Honey bee toxicity | - | 0.8551 | 85.51% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | - | 0.5345 | 53.45% |
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 | 94.89% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.10% | 83.82% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 89.28% | 89.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.03% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.58% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.21% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.76% | 97.29% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.49% | 89.34% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.81% | 89.63% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.77% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.82% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.09% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.84% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.07% | 86.92% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.64% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72737923 |
| LOTUS | LTS0003894 |
| wikiData | Q105182572 |