1-(5-(2-Hydroxybutyl)furan-2-yl)-3-methoxybutan-2-ol
| Internal ID | fdf5c868-28da-4696-b3ab-49d56cfd3f04 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids > Furanoid fatty acids |
| IUPAC Name | 1-[5-(2-hydroxybutyl)furan-2-yl]-3-methoxybutan-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H22O4/c1-4-10(14)7-11-5-6-12(17-11)8-13(15)9(2)16-3/h5-6,9-10,13-15H,4,7-8H2,1-3H3 |
| InChI Key | VXMVUNGESGBPNN-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 | 1.50 |
| Atomic LogP (AlogP) | 1.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| 1-[5-(2-hydroxybutyl)furan-2-yl]-3-methoxybutan-2-ol |
| RefChem:74561 |
| CHEBI:215839 |
| 1-[5-(2-hydroxybutyl)uran-2-yl]-3-methoxybutan-2-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9714 | 97.14% |
| Caco-2 | + | 0.6023 | 60.23% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5416 | 54.16% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.8753 | 87.53% |
| OATP1B3 inhibitior | + | 0.9220 | 92.20% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6802 | 68.02% |
| P-glycoprotein inhibitior | - | 0.9385 | 93.85% |
| P-glycoprotein substrate | - | 0.8569 | 85.69% |
| CYP3A4 substrate | - | 0.6777 | 67.77% |
| CYP2C9 substrate | - | 0.7717 | 77.17% |
| CYP2D6 substrate | - | 0.6567 | 65.67% |
| CYP3A4 inhibition | - | 0.9296 | 92.96% |
| CYP2C9 inhibition | - | 0.8275 | 82.75% |
| CYP2C19 inhibition | - | 0.7160 | 71.60% |
| CYP2D6 inhibition | - | 0.8894 | 88.94% |
| CYP1A2 inhibition | - | 0.7469 | 74.69% |
| CYP2C8 inhibition | - | 0.9066 | 90.66% |
| CYP inhibitory promiscuity | - | 0.7673 | 76.73% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5808 | 58.08% |
| Eye corrosion | - | 0.9592 | 95.92% |
| Eye irritation | - | 0.9431 | 94.31% |
| Skin irritation | - | 0.7761 | 77.61% |
| Skin corrosion | - | 0.9682 | 96.82% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6322 | 63.22% |
| Micronuclear | - | 0.6982 | 69.82% |
| Hepatotoxicity | + | 0.6053 | 60.53% |
| skin sensitisation | - | 0.7377 | 73.77% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7959 | 79.59% |
| Acute Oral Toxicity (c) | III | 0.6491 | 64.91% |
| Estrogen receptor binding | + | 0.5437 | 54.37% |
| Androgen receptor binding | - | 0.5840 | 58.40% |
| Thyroid receptor binding | + | 0.5145 | 51.45% |
| Glucocorticoid receptor binding | + | 0.7289 | 72.89% |
| Aromatase binding | + | 0.5366 | 53.66% |
| PPAR gamma | + | 0.6051 | 60.51% |
| Honey bee toxicity | - | 0.9152 | 91.52% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.6297 | 62.97% |
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 | 92.66% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.64% | 96.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 92.31% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.20% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.66% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.74% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.21% | 94.00% |
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 | 134158570 |
| LOTUS | LTS0258229 |
| wikiData | Q105298589 |