Ethyl-(5R,12S)-diacetoxy-(6E,8E,10E,14Z)-eicosatetraenoate
| Internal ID | 9a7837b5-a963-4f07-bcb8-9a671f2142cd |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | ethyl (5S,6E,8E,10E,12R,14Z)-5,12-diacetyloxyicosa-6,8,10,14-tetraenoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H40O6/c1-5-7-8-9-10-13-17-24(31-22(3)27)18-14-11-12-15-19-25(32-23(4)28)20-16-21-26(29)30-6-2/h10-15,18-19,24-25H,5-9,16-17,20-21H2,1-4H3/b12-11+,13-10-,18-14+,19-15+/t24-,25-/m1/s1 |
| InChI Key | CFOKTLVIDOPRCS-ZJLGDSPKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H40O6 |
| Molecular Weight | 448.60 g/mol |
| Exact Mass | 448.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.78 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 17 |
| (5R,12S)-diacetoxy-(6E,8E,10E,14Z)-eicosatetraenoic acid ethyl ester |
| Ethyl-(5R,12S)-diacetoxy-(6E,8E,10E,14Z)-eicosa-(6,8,10,14)-tetraenoate |
| CHEBI:187714 |
| LMFA03000016 |
| ethyl (5S,6E,8E,10E,12R,14Z)-5,12-diacetyloxyicosa-6,8,10,14-tetraenoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | - | 0.6370 | 63.70% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7923 | 79.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8056 | 80.56% |
| OATP1B3 inhibitior | + | 0.9494 | 94.94% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9765 | 97.65% |
| P-glycoprotein inhibitior | + | 0.8303 | 83.03% |
| P-glycoprotein substrate | - | 0.8199 | 81.99% |
| CYP3A4 substrate | + | 0.6106 | 61.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8773 | 87.73% |
| CYP3A4 inhibition | - | 0.7530 | 75.30% |
| CYP2C9 inhibition | - | 0.8881 | 88.81% |
| CYP2C19 inhibition | - | 0.8920 | 89.20% |
| CYP2D6 inhibition | - | 0.9190 | 91.90% |
| CYP1A2 inhibition | - | 0.7585 | 75.85% |
| CYP2C8 inhibition | - | 0.6515 | 65.15% |
| CYP inhibitory promiscuity | - | 0.7616 | 76.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6623 | 66.23% |
| Carcinogenicity (trinary) | Non-required | 0.6739 | 67.39% |
| Eye corrosion | - | 0.7166 | 71.66% |
| Eye irritation | - | 0.9270 | 92.70% |
| Skin irritation | - | 0.6783 | 67.83% |
| Skin corrosion | - | 0.9938 | 99.38% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8362 | 83.62% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8075 | 80.75% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.4659 | 46.59% |
| Acute Oral Toxicity (c) | III | 0.6664 | 66.64% |
| Estrogen receptor binding | + | 0.7180 | 71.80% |
| Androgen receptor binding | - | 0.7026 | 70.26% |
| Thyroid receptor binding | - | 0.6346 | 63.46% |
| Glucocorticoid receptor binding | + | 0.6782 | 67.82% |
| Aromatase binding | - | 0.6832 | 68.32% |
| PPAR gamma | - | 0.6103 | 61.03% |
| Honey bee toxicity | - | 0.8577 | 85.77% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7953 | 79.53% |
| Fish aquatic toxicity | + | 0.9856 | 98.56% |
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 | 98.33% | 99.17% |
| CHEMBL240 | Q12809 | HERG | 98.06% | 89.76% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 96.84% | 97.21% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.40% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.18% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.81% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.19% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.99% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.72% | 85.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.35% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.80% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.67% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.58% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.37% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.30% | 98.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.82% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.52% | 92.50% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.21% | 92.08% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.20% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.98% | 91.19% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.96% | 91.81% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.39% | 96.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.00% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 134812176 |
| LOTUS | LTS0269192 |
| wikiData | Q104956837 |