1-(5-(1-Methoxypent-4-en-1-yl)furan-2-yl)propane-1,2-diol
| Internal ID | efcc62bb-8535-44a8-90f8-b2221ee6da19 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids > Furanoid fatty acids |
| IUPAC Name | 1-[5-(1-methoxypent-4-enyl)furan-2-yl]propane-1,2-diol |
| SMILES (Canonical) | CC(C(C1=CC=C(O1)C(CCC=C)OC)O)O |
| SMILES (Isomeric) | CC(C(C1=CC=C(O1)C(CCC=C)OC)O)O |
| InChI | InChI=1S/C13H20O4/c1-4-5-6-10(16-3)11-7-8-12(17-11)13(15)9(2)14/h4,7-10,13-15H,1,5-6H2,2-3H3 |
| InChI Key | LFDLWELTBPOVAJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H20O4 |
| Molecular Weight | 240.29 g/mol |
| Exact Mass | 240.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 62.80 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8952 | 89.52% |
| Caco-2 | - | 0.5485 | 54.85% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5301 | 53.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9030 | 90.30% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9561 | 95.61% |
| P-glycoprotein inhibitior | - | 0.9614 | 96.14% |
| P-glycoprotein substrate | - | 0.8874 | 88.74% |
| CYP3A4 substrate | - | 0.5914 | 59.14% |
| CYP2C9 substrate | - | 0.7817 | 78.17% |
| CYP2D6 substrate | - | 0.7127 | 71.27% |
| CYP3A4 inhibition | - | 0.8003 | 80.03% |
| CYP2C9 inhibition | - | 0.8290 | 82.90% |
| CYP2C19 inhibition | - | 0.7068 | 70.68% |
| CYP2D6 inhibition | - | 0.8951 | 89.51% |
| CYP1A2 inhibition | - | 0.6252 | 62.52% |
| CYP2C8 inhibition | - | 0.9383 | 93.83% |
| CYP inhibitory promiscuity | - | 0.7254 | 72.54% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5804 | 58.04% |
| Eye corrosion | - | 0.9460 | 94.60% |
| Eye irritation | - | 0.9866 | 98.66% |
| Skin irritation | - | 0.6886 | 68.86% |
| Skin corrosion | - | 0.9270 | 92.70% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6976 | 69.76% |
| Micronuclear | - | 0.7541 | 75.41% |
| Hepatotoxicity | + | 0.5351 | 53.51% |
| skin sensitisation | - | 0.6843 | 68.43% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4686 | 46.86% |
| Acute Oral Toxicity (c) | III | 0.6950 | 69.50% |
| Estrogen receptor binding | - | 0.5984 | 59.84% |
| Androgen receptor binding | - | 0.7236 | 72.36% |
| Thyroid receptor binding | + | 0.5212 | 52.12% |
| Glucocorticoid receptor binding | - | 0.5629 | 56.29% |
| Aromatase binding | - | 0.8161 | 81.61% |
| PPAR gamma | - | 0.4888 | 48.88% |
| Honey bee toxicity | - | 0.8455 | 84.55% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.4466 | 44.66% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.09% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.79% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.35% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.77% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.24% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.90% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.27% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.05% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.96% | 86.33% |
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 | 134158702 |
| LOTUS | LTS0017961 |
| wikiData | Q105150961 |