(3-Methylidene-1-benzoxepin-7-yl)methyl octadeca-9,12-dienoate
| Internal ID | 2de75113-ce23-4b6f-82d3-3be8530eee4b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | (3-methylidene-1-benzoxepin-7-yl)methyl octadeca-9,12-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(31)33-25-27-20-22-29-28(23-27)21-19-26(2)24-32-29/h7-8,10-11,19-23H,2-6,9,12-18,24-25H2,1H3 |
| InChI Key | SSTWUWVSKQOBQR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H42O3 |
| Molecular Weight | 450.70 g/mol |
| Exact Mass | 450.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 9.10 |
| Atomic LogP (AlogP) | 8.51 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | - | 0.6544 | 65.44% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.4589 | 45.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8109 | 81.09% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9428 | 94.28% |
| P-glycoprotein inhibitior | + | 0.8000 | 80.00% |
| P-glycoprotein substrate | - | 0.6285 | 62.85% |
| CYP3A4 substrate | + | 0.6329 | 63.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8032 | 80.32% |
| CYP3A4 inhibition | - | 0.7396 | 73.96% |
| CYP2C9 inhibition | - | 0.6828 | 68.28% |
| CYP2C19 inhibition | + | 0.7512 | 75.12% |
| CYP2D6 inhibition | - | 0.8371 | 83.71% |
| CYP1A2 inhibition | + | 0.7432 | 74.32% |
| CYP2C8 inhibition | + | 0.7048 | 70.48% |
| CYP inhibitory promiscuity | + | 0.7032 | 70.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5568 | 55.68% |
| Eye corrosion | - | 0.9514 | 95.14% |
| Eye irritation | - | 0.8239 | 82.39% |
| Skin irritation | - | 0.7862 | 78.62% |
| Skin corrosion | - | 0.9564 | 95.64% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8139 | 81.39% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | + | 0.5174 | 51.74% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5135 | 51.35% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8340 | 83.40% |
| Acute Oral Toxicity (c) | III | 0.5562 | 55.62% |
| Estrogen receptor binding | + | 0.8136 | 81.36% |
| Androgen receptor binding | + | 0.7861 | 78.61% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.4670 | 46.70% |
| Aromatase binding | - | 0.5484 | 54.84% |
| PPAR gamma | - | 0.6159 | 61.59% |
| Honey bee toxicity | - | 0.8922 | 89.22% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.8778 | 87.78% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.37% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.68% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.66% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.34% | 92.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.74% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.17% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.35% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 89.86% | 89.76% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.23% | 96.95% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 88.06% | 90.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.66% | 94.73% |
| CHEMBL3891 | P07384 | Calpain 1 | 86.25% | 93.04% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.20% | 90.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.21% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.47% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.15% | 95.56% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.73% | 97.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.64% | 85.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.60% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.56% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.44% | 89.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.22% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74325463 |
| LOTUS | LTS0023536 |
| wikiData | Q105259917 |