[3-(Chloromethylidene)-1-benzoxepin-7-yl]methyl octadeca-9,12-dienoate
| Internal ID | 7ad45554-02ee-442d-867b-b3ce6ca68df6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | [3-(chloromethylidene)-1-benzoxepin-7-yl]methyl octadeca-9,12-dienoate |
| SMILES (Canonical) | CCCCCC=CCC=CCCCCCCCC(=O)OCC1=CC2=C(C=C1)OCC(=CCl)C=C2 |
| SMILES (Isomeric) | CCCCCC=CCC=CCCCCCCCC(=O)OCC1=CC2=C(C=C1)OCC(=CCl)C=C2 |
| InChI | InChI=1S/C30H41ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(32)34-24-26-19-21-29-28(22-26)20-18-27(23-31)25-33-29/h6-7,9-10,18-23H,2-5,8,11-17,24-25H2,1H3 |
| InChI Key | PCDRGZFHHNYOHS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H41ClO3 |
| Molecular Weight | 485.10 g/mol |
| Exact Mass | 484.2744229 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 9.40 |
| Atomic LogP (AlogP) | 9.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of [3-(Chloromethylidene)-1-benzoxepin-7-yl]methyl octadeca-9,12-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/3-chloromethylidene-1-benzoxepin-7-ylmethyl-octadeca-912-dienoate.jpg "2D Structure of [3-(Chloromethylidene)-1-benzoxepin-7-yl]methyl octadeca-9,12-dienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6676 | 66.76% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5882 | 58.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8006 | 80.06% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9843 | 98.43% |
| P-glycoprotein inhibitior | + | 0.8210 | 82.10% |
| P-glycoprotein substrate | - | 0.5522 | 55.22% |
| CYP3A4 substrate | + | 0.6514 | 65.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8110 | 81.10% |
| CYP3A4 inhibition | - | 0.7631 | 76.31% |
| CYP2C9 inhibition | - | 0.6394 | 63.94% |
| CYP2C19 inhibition | + | 0.7164 | 71.64% |
| CYP2D6 inhibition | - | 0.8219 | 82.19% |
| CYP1A2 inhibition | + | 0.7506 | 75.06% |
| CYP2C8 inhibition | + | 0.7617 | 76.17% |
| CYP inhibitory promiscuity | + | 0.7225 | 72.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7356 | 73.56% |
| Carcinogenicity (trinary) | Non-required | 0.5713 | 57.13% |
| Eye corrosion | - | 0.9425 | 94.25% |
| Eye irritation | - | 0.9205 | 92.05% |
| Skin irritation | - | 0.7951 | 79.51% |
| Skin corrosion | - | 0.9329 | 93.29% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8914 | 89.14% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.5545 | 55.45% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5246 | 52.46% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7246 | 72.46% |
| Acute Oral Toxicity (c) | III | 0.4621 | 46.21% |
| Estrogen receptor binding | + | 0.8339 | 83.39% |
| Androgen receptor binding | + | 0.7805 | 78.05% |
| Thyroid receptor binding | - | 0.6203 | 62.03% |
| Glucocorticoid receptor binding | + | 0.5532 | 55.32% |
| Aromatase binding | - | 0.5726 | 57.26% |
| PPAR gamma | - | 0.5348 | 53.48% |
| Honey bee toxicity | - | 0.8661 | 86.61% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.8478 | 84.78% |
| 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 | 99.29% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.60% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.27% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.28% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.89% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.68% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.59% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.05% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.03% | 89.63% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 86.46% | 90.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.84% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.39% | 94.73% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.36% | 93.04% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.45% | 96.77% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.77% | 96.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.92% | 97.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.74% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.90% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.74% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.08% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74325465 |
| LOTUS | LTS0205120 |
| wikiData | Q105205633 |