2-Furanacetic acid, 5-hexadecyl-, methyl ester
| Internal ID | 58a78b36-3643-4b86-8c69-8a717881b04c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids > Furanoid fatty acids |
| IUPAC Name | methyl 2-(5-hexadecylfuran-2-yl)acetate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCC1=CC=C(O1)CC(=O)OC |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCC1=CC=C(O1)CC(=O)OC |
| InChI | InChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-19-22(26-21)20-23(24)25-2/h18-19H,3-17,20H2,1-2H3 |
| InChI Key | RSEGFEUGOMWIRF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H40O3 |
| Molecular Weight | 364.60 g/mol |
| Exact Mass | 364.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 39.40 Ų |
| XlogP | 9.00 |
| Atomic LogP (AlogP) | 7.02 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 17 |
| 2-Furanacetic acid, 5-hexadecyl-, methyl ester |
| 61656-54-0 |
| CHEMBL478745 |
| DTXSID10439089 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.5829 | 58.29% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Plasma membrane | 0.4916 | 49.16% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.8716 | 87.16% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.5883 | 58.83% |
| P-glycoprotein inhibitior | - | 0.5384 | 53.84% |
| P-glycoprotein substrate | - | 0.7418 | 74.18% |
| CYP3A4 substrate | - | 0.5429 | 54.29% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8442 | 84.42% |
| CYP3A4 inhibition | - | 0.8904 | 89.04% |
| CYP2C9 inhibition | - | 0.7173 | 71.73% |
| CYP2C19 inhibition | - | 0.6105 | 61.05% |
| CYP2D6 inhibition | - | 0.9044 | 90.44% |
| CYP1A2 inhibition | - | 0.5444 | 54.44% |
| CYP2C8 inhibition | + | 0.4603 | 46.03% |
| CYP inhibitory promiscuity | - | 0.6555 | 65.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6434 | 64.34% |
| Eye corrosion | - | 0.7914 | 79.14% |
| Eye irritation | + | 0.6452 | 64.52% |
| Skin irritation | - | 0.7043 | 70.43% |
| Skin corrosion | - | 0.9570 | 95.70% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7541 | 75.41% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5109 | 51.09% |
| skin sensitisation | - | 0.8031 | 80.31% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5135 | 51.35% |
| Acute Oral Toxicity (c) | III | 0.5439 | 54.39% |
| Estrogen receptor binding | + | 0.5710 | 57.10% |
| Androgen receptor binding | - | 0.6416 | 64.16% |
| Thyroid receptor binding | - | 0.6273 | 62.73% |
| Glucocorticoid receptor binding | + | 0.5622 | 56.22% |
| Aromatase binding | - | 0.6864 | 68.64% |
| PPAR gamma | + | 0.7436 | 74.36% |
| Honey bee toxicity | - | 0.9909 | 99.09% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.7812 | 78.12% |
| Fish aquatic toxicity | + | 0.9437 | 94.37% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.89% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.40% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.22% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.65% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.27% | 94.73% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.87% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.42% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.32% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.66% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.23% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.93% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.71% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.03% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10384193 |
| LOTUS | LTS0005057 |
| wikiData | Q82254976 |