(5-Formylfuran-2-yl)methyl octadecanoate
| Internal ID | 4843b8c5-60b3-4563-8f34-9d4f8f9c7728 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | (5-formylfuran-2-yl)methyl octadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCC(=O)OCC1=CC=C(O1)C=O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCC(=O)OCC1=CC=C(O1)C=O |
| InChI | InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)27-21-23-19-18-22(20-25)28-23/h18-20H,2-17,21H2,1H3 |
| InChI Key | WJNKVQHCFVZPIG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H40O4 |
| Molecular Weight | 392.60 g/mol |
| Exact Mass | 392.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 56.50 Ų |
| XlogP | 8.90 |
| Atomic LogP (AlogP) | 7.40 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | - | 0.5508 | 55.08% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7826 | 78.26% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.8330 | 83.30% |
| OATP1B3 inhibitior | + | 0.9476 | 94.76% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.5679 | 56.79% |
| P-glycoprotein inhibitior | - | 0.6174 | 61.74% |
| P-glycoprotein substrate | - | 0.8517 | 85.17% |
| CYP3A4 substrate | - | 0.5525 | 55.25% |
| CYP2C9 substrate | - | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.8622 | 86.22% |
| CYP3A4 inhibition | - | 0.8629 | 86.29% |
| CYP2C9 inhibition | - | 0.6650 | 66.50% |
| CYP2C19 inhibition | - | 0.5379 | 53.79% |
| CYP2D6 inhibition | - | 0.9214 | 92.14% |
| CYP1A2 inhibition | + | 0.5219 | 52.19% |
| CYP2C8 inhibition | + | 0.5073 | 50.73% |
| CYP inhibitory promiscuity | - | 0.6685 | 66.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5585 | 55.85% |
| Eye corrosion | - | 0.8766 | 87.66% |
| Eye irritation | + | 0.7404 | 74.04% |
| Skin irritation | - | 0.6355 | 63.55% |
| Skin corrosion | - | 0.9373 | 93.73% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7262 | 72.62% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5732 | 57.32% |
| skin sensitisation | - | 0.8929 | 89.29% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.5754 | 57.54% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.4844 | 48.44% |
| Acute Oral Toxicity (c) | III | 0.8278 | 82.78% |
| Estrogen receptor binding | + | 0.7057 | 70.57% |
| Androgen receptor binding | - | 0.7752 | 77.52% |
| Thyroid receptor binding | - | 0.5728 | 57.28% |
| Glucocorticoid receptor binding | - | 0.6269 | 62.69% |
| Aromatase binding | - | 0.7806 | 78.06% |
| PPAR gamma | + | 0.5581 | 55.81% |
| Honey bee toxicity | - | 0.9743 | 97.43% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.7568 | 75.68% |
| Fish aquatic toxicity | + | 0.9789 | 97.89% |
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 | 97.71% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.70% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.85% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.73% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.58% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.09% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.90% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.45% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.87% | 94.73% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.45% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.95% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 126696497 |
| LOTUS | LTS0083228 |
| wikiData | Q105306948 |