(3-methylidene-1-benzoxepin-7-yl)methyl (Z)-octadec-9-enoate
| Internal ID | c876174e-a7bf-4ea5-b4c5-9e8e3aaf2aa6 |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines |
| IUPAC Name | (3-methylidene-1-benzoxepin-7-yl)methyl (Z)-octadec-9-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O3/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/h10-11,19-23H,2-9,12-18,24-25H2,1H3/b11-10- |
| InChI Key | RYAHFDNUSMNPRF-KHPPLWFESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H44O3 |
| Molecular Weight | 452.70 g/mol |
| Exact Mass | 452.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 9.80 |
| Atomic LogP (AlogP) | 8.73 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | - | 0.6700 | 67.00% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.4589 | 45.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8570 | 85.70% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9094 | 90.94% |
| P-glycoprotein inhibitior | + | 0.7723 | 77.23% |
| P-glycoprotein substrate | - | 0.6588 | 65.88% |
| CYP3A4 substrate | + | 0.6134 | 61.34% |
| 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 | + | 0.6697 | 66.97% |
| 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 | - | 0.7311 | 73.11% |
| Skin irritation | - | 0.7862 | 78.62% |
| Skin corrosion | - | 0.9564 | 95.64% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8397 | 83.97% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | + | 0.5174 | 51.74% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5135 | 51.35% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8425 | 84.25% |
| Acute Oral Toxicity (c) | III | 0.5562 | 55.62% |
| Estrogen receptor binding | + | 0.7790 | 77.90% |
| Androgen receptor binding | + | 0.8208 | 82.08% |
| Thyroid receptor binding | - | 0.5193 | 51.93% |
| Glucocorticoid receptor binding | - | 0.5141 | 51.41% |
| Aromatase binding | - | 0.6075 | 60.75% |
| PPAR gamma | - | 0.6720 | 67.20% |
| Honey bee toxicity | - | 0.8863 | 88.63% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.9078 | 90.78% |
| 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 | 99.35% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.41% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.78% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.66% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.20% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.84% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.63% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.44% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.42% | 94.73% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.54% | 93.04% |
| CHEMBL240 | Q12809 | HERG | 85.23% | 89.76% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.08% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.15% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.14% | 90.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.13% | 97.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.69% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.15% | 96.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.06% | 89.63% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.46% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 24822904 |
| LOTUS | LTS0239093 |
| wikiData | Q105247405 |