[(2S)-3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl] octadeca-9,12,15-trienoate
| Internal ID | a4545d8c-7a43-477f-99dd-3bb42474dc9d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | [(2S)-3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl] octadeca-9,12,15-trienoate |
| SMILES (Canonical) | CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC |
| SMILES (Isomeric) | CCC=CCC=CCC=CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC=CCC=CCC=CCC |
| InChI | InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3/t37-/m0/s1 |
| InChI Key | RAPBJBKXYYMYAY-QNGWXLTQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H64O5 |
| Molecular Weight | 612.90 g/mol |
| Exact Mass | 612.47537514 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 11.60 |
| Atomic LogP (AlogP) | 10.61 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 30 |
| There are no found synonyms. |
![2D Structure of [(2S)-3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl] octadeca-9,12,15-trienoate](https://plantaedb.com/storage/docs/compounds/2023/07/2s-3-hydroxy-2-octadeca-91215-trienoyloxypropyl-octadeca-91215-trienoate.jpg "2D Structure of [(2S)-3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl] octadeca-9,12,15-trienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9301 | 93.01% |
| Caco-2 | - | 0.7731 | 77.31% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8464 | 84.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7292 | 72.92% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9408 | 94.08% |
| P-glycoprotein inhibitior | + | 0.7493 | 74.93% |
| P-glycoprotein substrate | - | 0.8370 | 83.70% |
| CYP3A4 substrate | + | 0.5210 | 52.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8707 | 87.07% |
| CYP3A4 inhibition | - | 0.8009 | 80.09% |
| CYP2C9 inhibition | - | 0.8835 | 88.35% |
| CYP2C19 inhibition | - | 0.8861 | 88.61% |
| CYP2D6 inhibition | - | 0.9115 | 91.15% |
| CYP1A2 inhibition | - | 0.8579 | 85.79% |
| CYP2C8 inhibition | - | 0.8037 | 80.37% |
| CYP inhibitory promiscuity | - | 0.9039 | 90.39% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7266 | 72.66% |
| Carcinogenicity (trinary) | Non-required | 0.6905 | 69.05% |
| Eye corrosion | - | 0.8392 | 83.92% |
| Eye irritation | - | 0.8433 | 84.33% |
| Skin irritation | - | 0.7396 | 73.96% |
| Skin corrosion | - | 0.9715 | 97.15% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4275 | 42.75% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5315 | 53.15% |
| skin sensitisation | - | 0.8409 | 84.09% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8214 | 82.14% |
| Acute Oral Toxicity (c) | III | 0.6057 | 60.57% |
| Estrogen receptor binding | + | 0.7694 | 76.94% |
| Androgen receptor binding | - | 0.8398 | 83.98% |
| Thyroid receptor binding | - | 0.5904 | 59.04% |
| Glucocorticoid receptor binding | - | 0.5089 | 50.89% |
| Aromatase binding | - | 0.5744 | 57.44% |
| PPAR gamma | + | 0.5491 | 54.91% |
| Honey bee toxicity | - | 0.9275 | 92.75% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5624 | 56.24% |
| Fish aquatic toxicity | + | 0.7601 | 76.01% |
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 | 98.22% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.28% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.18% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.03% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.95% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.12% | 92.50% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 82.77% | 90.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.07% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.99% | 96.95% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.26% | 97.00% |
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