1-(5-(1-Methoxypentyl)furan-2-yl)propane-1,2-diol
| Internal ID | baff05f1-c014-4968-bb14-6eaa6695ed57 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids > Furanoid fatty acids |
| IUPAC Name | 1-[5-(1-methoxypentyl)furan-2-yl]propane-1,2-diol |
| SMILES (Canonical) | CCCCC(C1=CC=C(O1)C(C(C)O)O)OC |
| SMILES (Isomeric) | CCCCC(C1=CC=C(O1)C(C(C)O)O)OC |
| InChI | InChI=1S/C13H22O4/c1-4-5-6-10(16-3)11-7-8-12(17-11)13(15)9(2)14/h7-10,13-15H,4-6H2,1-3H3 |
| InChI Key | JAVASZGYSMVJSI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H22O4 |
| Molecular Weight | 242.31 g/mol |
| Exact Mass | 242.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 62.80 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9247 | 92.47% |
| Caco-2 | + | 0.6475 | 64.75% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4948 | 49.48% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8948 | 89.48% |
| OATP1B3 inhibitior | + | 0.9322 | 93.22% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9705 | 97.05% |
| P-glycoprotein inhibitior | - | 0.9531 | 95.31% |
| P-glycoprotein substrate | - | 0.7374 | 73.74% |
| CYP3A4 substrate | - | 0.6144 | 61.44% |
| CYP2C9 substrate | - | 0.7760 | 77.60% |
| CYP2D6 substrate | - | 0.6921 | 69.21% |
| CYP3A4 inhibition | - | 0.8709 | 87.09% |
| CYP2C9 inhibition | - | 0.7779 | 77.79% |
| CYP2C19 inhibition | - | 0.6864 | 68.64% |
| CYP2D6 inhibition | - | 0.8909 | 89.09% |
| CYP1A2 inhibition | - | 0.6416 | 64.16% |
| CYP2C8 inhibition | - | 0.9185 | 91.85% |
| CYP inhibitory promiscuity | - | 0.7798 | 77.98% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5560 | 55.60% |
| Eye corrosion | - | 0.9622 | 96.22% |
| Eye irritation | - | 0.9845 | 98.45% |
| Skin irritation | - | 0.7486 | 74.86% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3674 | 36.74% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5050 | 50.50% |
| skin sensitisation | - | 0.7469 | 74.69% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5853 | 58.53% |
| Acute Oral Toxicity (c) | III | 0.7038 | 70.38% |
| Estrogen receptor binding | - | 0.5768 | 57.68% |
| Androgen receptor binding | - | 0.6801 | 68.01% |
| Thyroid receptor binding | - | 0.6147 | 61.47% |
| Glucocorticoid receptor binding | - | 0.6105 | 61.05% |
| Aromatase binding | - | 0.8993 | 89.93% |
| PPAR gamma | - | 0.5112 | 51.12% |
| Honey bee toxicity | - | 0.9751 | 97.51% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5468 | 54.68% |
| Fish aquatic toxicity | - | 0.5862 | 58.62% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.52% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.27% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.10% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.84% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.38% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.34% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.74% | 94.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.61% | 93.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.69% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.61% | 86.33% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.99% | 87.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.59% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 134158971 |
| LOTUS | LTS0244812 |
| wikiData | Q105124086 |