[(3E)-3-(chloromethylidene)-1-benzoxepin-7-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
| Internal ID | b7c5dfbe-87e3-46a0-bde6-9336caf0d433 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | [(3E)-3-(chloromethylidene)-1-benzoxepin-7-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate |
| SMILES (Canonical) | CCCCCC=CCC=CCCCCCCCC(=O)OCC1=CC2=C(C=C1)OCC(=CCl)C=C2 |
| SMILES (Isomeric) | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1=CC2=C(C=C1)OC/C(=C/Cl)/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/b7-6-,10-9-,27-23+ |
| InChI Key | PCDRGZFHHNYOHS-YFCJTQQVSA-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 |
| There are no found synonyms. |
![2D Structure of [(3E)-3-(chloromethylidene)-1-benzoxepin-7-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/3e-3-chloromethylidene-1-benzoxepin-7-ylmethyl-9z12z-octadeca-912-dienoate.jpg "2D Structure of [(3E)-3-(chloromethylidene)-1-benzoxepin-7-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 24822564 |
| LOTUS | LTS0082094 |
| wikiData | Q105205636 |