AL072
| Internal ID | e5c7b630-bb15-4f40-b70d-54d0b2ba6d88 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | [2-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 14,16-dimethyloctadecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H76O5/c1-5-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-40(43)45-35-39(42)36-46-41(44)33-30-27-24-21-18-17-19-22-25-28-31-38(4)34-37(3)6-2/h10-11,13-14,37-39,42H,5-9,12,15-36H2,1-4H3/b11-10+,14-13+ |
| InChI Key | WFTOOGFFSZCCNW-IWCZYTNJSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C41H76O5 |
| Molecular Weight | 649.00 g/mol |
| Exact Mass | 648.56927552 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 15.10 |
| Atomic LogP (AlogP) | 12.00 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 34 |
| AL072 |
| [2-Hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 14,16-dimethyloctadecanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9574 | 95.74% |
| Caco-2 | - | 0.7805 | 78.05% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7459 | 74.59% |
| OATP2B1 inhibitior | - | 0.5663 | 56.63% |
| OATP1B1 inhibitior | + | 0.6891 | 68.91% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9354 | 93.54% |
| P-glycoprotein inhibitior | + | 0.6759 | 67.59% |
| P-glycoprotein substrate | - | 0.6430 | 64.30% |
| CYP3A4 substrate | + | 0.5665 | 56.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8694 | 86.94% |
| CYP3A4 inhibition | - | 0.7211 | 72.11% |
| CYP2C9 inhibition | - | 0.9057 | 90.57% |
| CYP2C19 inhibition | - | 0.8539 | 85.39% |
| CYP2D6 inhibition | - | 0.9314 | 93.14% |
| CYP1A2 inhibition | - | 0.8736 | 87.36% |
| CYP2C8 inhibition | - | 0.7220 | 72.20% |
| CYP inhibitory promiscuity | - | 0.9467 | 94.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.6713 | 67.13% |
| Eye corrosion | - | 0.8432 | 84.32% |
| Eye irritation | - | 0.8461 | 84.61% |
| Skin irritation | - | 0.6433 | 64.33% |
| Skin corrosion | - | 0.9709 | 97.09% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5263 | 52.63% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5034 | 50.34% |
| skin sensitisation | - | 0.9188 | 91.88% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.9730 | 97.30% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8189 | 81.89% |
| Acute Oral Toxicity (c) | IV | 0.4942 | 49.42% |
| Estrogen receptor binding | + | 0.7614 | 76.14% |
| Androgen receptor binding | - | 0.7141 | 71.41% |
| Thyroid receptor binding | - | 0.6407 | 64.07% |
| Glucocorticoid receptor binding | - | 0.4836 | 48.36% |
| Aromatase binding | - | 0.6040 | 60.40% |
| PPAR gamma | - | 0.5283 | 52.83% |
| Honey bee toxicity | - | 0.9580 | 95.80% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6178 | 61.78% |
| Fish aquatic toxicity | + | 0.9319 | 93.19% |
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 | 98.70% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.46% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.17% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.18% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.42% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.18% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.54% | 90.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.61% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.79% | 85.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.46% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.79% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.77% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.03% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.74% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.41% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.44% | 91.81% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.41% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.03% | 89.34% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.87% | 97.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.86% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.74% | 94.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.17% | 98.03% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.82% | 93.31% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.43% | 87.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.64% | 94.73% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.62% | 92.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.40% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.32% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 9895805 |
| LOTUS | LTS0052742 |
| wikiData | Q105304197 |