2,3-Dihydroxypropyl 8-acetyloxyoctadeca-8,12,15-trien-4,6-diynoate
| Internal ID | ec9291f8-1673-4d08-82d2-67bcb90c942f |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Monoradylglycerols > Monoacylglycerols > 1-monoacylglycerols |
| IUPAC Name | 2,3-dihydroxypropyl 8-acetyloxyoctadeca-8,12,15-trien-4,6-diynoate |
| SMILES (Canonical) | CCC=CCC=CCCC=C(C#CC#CCCC(=O)OCC(CO)O)OC(=O)C |
| SMILES (Isomeric) | CCC=CCC=CCCC=C(C#CC#CCCC(=O)OCC(CO)O)OC(=O)C |
| InChI | InChI=1S/C23H30O6/c1-3-4-5-6-7-8-9-12-15-22(29-20(2)25)16-13-10-11-14-17-23(27)28-19-21(26)18-24/h4-5,7-8,15,21,24,26H,3,6,9,12,14,17-19H2,1-2H3 |
| InChI Key | WCLDOFZIDWTNDW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30O6 |
| Molecular Weight | 402.50 g/mol |
| Exact Mass | 402.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8477 | 84.77% |
| Caco-2 | - | 0.7760 | 77.60% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8687 | 86.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7909 | 79.09% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7674 | 76.74% |
| P-glycoprotein inhibitior | + | 0.5991 | 59.91% |
| P-glycoprotein substrate | - | 0.5387 | 53.87% |
| CYP3A4 substrate | + | 0.6064 | 60.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8652 | 86.52% |
| CYP3A4 inhibition | - | 0.5591 | 55.91% |
| CYP2C9 inhibition | - | 0.8406 | 84.06% |
| CYP2C19 inhibition | - | 0.8403 | 84.03% |
| CYP2D6 inhibition | - | 0.8863 | 88.63% |
| CYP1A2 inhibition | - | 0.7649 | 76.49% |
| CYP2C8 inhibition | - | 0.5669 | 56.69% |
| CYP inhibitory promiscuity | - | 0.9307 | 93.07% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.7173 | 71.73% |
| Eye corrosion | - | 0.9613 | 96.13% |
| Eye irritation | - | 0.9037 | 90.37% |
| Skin irritation | - | 0.8392 | 83.92% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4508 | 45.08% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8768 | 87.68% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.9465 | 94.65% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8447 | 84.47% |
| Acute Oral Toxicity (c) | III | 0.5058 | 50.58% |
| Estrogen receptor binding | + | 0.7930 | 79.30% |
| Androgen receptor binding | - | 0.7644 | 76.44% |
| Thyroid receptor binding | + | 0.5676 | 56.76% |
| Glucocorticoid receptor binding | + | 0.6204 | 62.04% |
| Aromatase binding | - | 0.5380 | 53.80% |
| PPAR gamma | - | 0.5264 | 52.64% |
| Honey bee toxicity | - | 0.7524 | 75.24% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8229 | 82.29% |
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 | 96.62% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.62% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.28% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.87% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.75% | 94.45% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 83.38% | 89.92% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.72% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.51% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.27% | 94.33% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.24% | 97.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.56% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72798033 |
| LOTUS | LTS0142617 |
| wikiData | Q105301856 |