Methyl 2-[5-(2-hydroxybutyl)tetrahydro-2-furanyl]propanoate
| Internal ID | d1468ea5-cb5f-4abe-ae9b-0cfa577e02fa |
| Taxonomy | Organoheterocyclic compounds > Oxolanes |
| IUPAC Name | methyl 2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H22O4/c1-4-9(13)7-10-5-6-11(16-10)8(2)12(14)15-3/h8-11,13H,4-7H2,1-3H3 |
| InChI Key | JXOFMPWKHDLUOA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H22O4 |
| Molecular Weight | 230.30 g/mol |
| Exact Mass | 230.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.50 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| methyl 2-[5-(2-hydroxybutyl)tetrahydro-2-furanyl]propanoate |
| 2-[5-(2-hydroxy-butyl)-tetrahydro-furan-2-yl]-propionic acid methyl ester |
![2D Structure of Methyl 2-[5-(2-hydroxybutyl)tetrahydro-2-furanyl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-5-2-hydroxybutyltetrahydro-2-furanylpropanoate.jpg "2D Structure of Methyl 2-[5-(2-hydroxybutyl)tetrahydro-2-furanyl]propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9617 | 96.17% |
| Caco-2 | + | 0.7317 | 73.17% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6420 | 64.20% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.9313 | 93.13% |
| OATP1B3 inhibitior | + | 0.9203 | 92.03% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9129 | 91.29% |
| P-glycoprotein inhibitior | - | 0.9009 | 90.09% |
| P-glycoprotein substrate | - | 0.8194 | 81.94% |
| CYP3A4 substrate | - | 0.5115 | 51.15% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.8522 | 85.22% |
| CYP3A4 inhibition | - | 0.8507 | 85.07% |
| CYP2C9 inhibition | - | 0.7535 | 75.35% |
| CYP2C19 inhibition | - | 0.7578 | 75.78% |
| CYP2D6 inhibition | - | 0.9214 | 92.14% |
| CYP1A2 inhibition | - | 0.8035 | 80.35% |
| CYP2C8 inhibition | - | 0.9322 | 93.22% |
| CYP inhibitory promiscuity | - | 0.8396 | 83.96% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.7313 | 73.13% |
| Eye corrosion | - | 0.9043 | 90.43% |
| Eye irritation | - | 0.8998 | 89.98% |
| Skin irritation | - | 0.7232 | 72.32% |
| Skin corrosion | - | 0.9469 | 94.69% |
| Ames mutagenesis | - | 0.6544 | 65.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7244 | 72.44% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5091 | 50.91% |
| skin sensitisation | - | 0.8617 | 86.17% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.5974 | 59.74% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6014 | 60.14% |
| Acute Oral Toxicity (c) | III | 0.6109 | 61.09% |
| Estrogen receptor binding | - | 0.5113 | 51.13% |
| Androgen receptor binding | - | 0.7528 | 75.28% |
| Thyroid receptor binding | - | 0.6050 | 60.50% |
| Glucocorticoid receptor binding | - | 0.5161 | 51.61% |
| Aromatase binding | - | 0.6246 | 62.46% |
| PPAR gamma | - | 0.6784 | 67.84% |
| Honey bee toxicity | - | 0.9254 | 92.54% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | - | 0.3762 | 37.62% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.76% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.16% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.47% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.14% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.54% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.05% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.19% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.92% | 91.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.30% | 92.62% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.98% | 97.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.91% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.26% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.21% | 97.09% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.57% | 95.71% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.29% | 94.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.80% | 98.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.53% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.52% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.33% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14167519 |
| LOTUS | LTS0061271 |
| wikiData | Q105136676 |