Butyl octadeca-9,12-dienoate
| Internal ID | 438e4c06-315f-431c-bf09-490f387afae5 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | butyl octadeca-9,12-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h9-10,12-13H,3-8,11,14-21H2,1-2H3 |
| InChI Key | SVGGKWILBMPIJV-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C22H40O2 |
| Molecular Weight | 336.60 g/mol |
| Exact Mass | 336.302830514 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 7.14 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 17 |
| 2634-45-9 |
| butyl-9,12-octadecadienoate |
| DTXSID70863003 |
| 2025317-03-5 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.7006 | 70.06% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Plasma membrane | 0.4591 | 45.91% |
| OATP2B1 inhibitior | - | 0.8524 | 85.24% |
| OATP1B1 inhibitior | - | 0.3530 | 35.30% |
| OATP1B3 inhibitior | + | 0.8915 | 89.15% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5711 | 57.11% |
| P-glycoprotein inhibitior | - | 0.6385 | 63.85% |
| P-glycoprotein substrate | - | 0.9358 | 93.58% |
| CYP3A4 substrate | - | 0.5123 | 51.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8696 | 86.96% |
| CYP3A4 inhibition | - | 0.9367 | 93.67% |
| CYP2C9 inhibition | - | 0.9404 | 94.04% |
| CYP2C19 inhibition | - | 0.9332 | 93.32% |
| CYP2D6 inhibition | - | 0.9270 | 92.70% |
| CYP1A2 inhibition | + | 0.5902 | 59.02% |
| CYP2C8 inhibition | - | 0.6770 | 67.70% |
| CYP inhibitory promiscuity | - | 0.7514 | 75.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6400 | 64.00% |
| Carcinogenicity (trinary) | Non-required | 0.6571 | 65.71% |
| Eye corrosion | + | 0.9617 | 96.17% |
| Eye irritation | + | 0.6792 | 67.92% |
| Skin irritation | + | 0.6057 | 60.57% |
| Skin corrosion | - | 0.9939 | 99.39% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4246 | 42.46% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5289 | 52.89% |
| skin sensitisation | + | 0.8576 | 85.76% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.6155 | 61.55% |
| Acute Oral Toxicity (c) | III | 0.8627 | 86.27% |
| Estrogen receptor binding | - | 0.6356 | 63.56% |
| Androgen receptor binding | - | 0.8204 | 82.04% |
| Thyroid receptor binding | - | 0.5511 | 55.11% |
| Glucocorticoid receptor binding | - | 0.6389 | 63.89% |
| Aromatase binding | - | 0.7749 | 77.49% |
| PPAR gamma | - | 0.5445 | 54.45% |
| Honey bee toxicity | - | 0.9848 | 98.48% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.8578 | 85.78% |
| Fish aquatic toxicity | + | 0.9786 | 97.86% |
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 | 98.88% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.39% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.41% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.38% | 89.63% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.87% | 85.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.82% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.49% | 90.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.80% | 97.29% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.99% | 97.00% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 85.65% | 90.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.90% | 86.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.86% | 91.81% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.48% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.33% | 94.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.52% | 92.86% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.76% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.44% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102296 |
| LOTUS | LTS0015928 |
| wikiData | Q105261957 |