2-hydroxy-4-(1-hydroxybutyl)-3-methyl-2H-furan-5-one
| Internal ID | dfd06c00-7388-45b4-9e4f-8567d0c4ba45 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 2-hydroxy-4-(1-hydroxybutyl)-3-methyl-2H-furan-5-one |
| SMILES (Canonical) | CCCC(C1=C(C(OC1=O)O)C)O |
| SMILES (Isomeric) | CCCC(C1=C(C(OC1=O)O)C)O |
| InChI | InChI=1S/C9H14O4/c1-3-4-6(10)7-5(2)8(11)13-9(7)12/h6,8,10-11H,3-4H2,1-2H3 |
| InChI Key | PXKHFRZXAMGWDI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H14O4 |
| Molecular Weight | 186.20 g/mol |
| Exact Mass | 186.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.34 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9781 | 97.81% |
| Caco-2 | + | 0.6360 | 63.60% |
| Blood Brain Barrier | + | 0.5605 | 56.05% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6728 | 67.28% |
| OATP2B1 inhibitior | - | 0.8466 | 84.66% |
| OATP1B1 inhibitior | + | 0.9224 | 92.24% |
| OATP1B3 inhibitior | + | 0.9558 | 95.58% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7320 | 73.20% |
| BSEP inhibitior | - | 0.9270 | 92.70% |
| P-glycoprotein inhibitior | - | 0.9414 | 94.14% |
| P-glycoprotein substrate | - | 0.9239 | 92.39% |
| CYP3A4 substrate | - | 0.6058 | 60.58% |
| CYP2C9 substrate | + | 0.5951 | 59.51% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | - | 0.7583 | 75.83% |
| CYP2C9 inhibition | - | 0.8877 | 88.77% |
| CYP2C19 inhibition | - | 0.7590 | 75.90% |
| CYP2D6 inhibition | - | 0.9227 | 92.27% |
| CYP1A2 inhibition | - | 0.8273 | 82.73% |
| CYP2C8 inhibition | - | 0.9763 | 97.63% |
| CYP inhibitory promiscuity | - | 0.8184 | 81.84% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5440 | 54.40% |
| Eye corrosion | - | 0.9715 | 97.15% |
| Eye irritation | - | 0.7454 | 74.54% |
| Skin irritation | - | 0.5546 | 55.46% |
| Skin corrosion | - | 0.8529 | 85.29% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5820 | 58.20% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5231 | 52.31% |
| skin sensitisation | - | 0.7331 | 73.31% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6226 | 62.26% |
| Acute Oral Toxicity (c) | III | 0.5665 | 56.65% |
| Estrogen receptor binding | - | 0.6461 | 64.61% |
| Androgen receptor binding | - | 0.7226 | 72.26% |
| Thyroid receptor binding | - | 0.5945 | 59.45% |
| Glucocorticoid receptor binding | - | 0.7483 | 74.83% |
| Aromatase binding | - | 0.8690 | 86.90% |
| PPAR gamma | - | 0.7749 | 77.49% |
| Honey bee toxicity | - | 0.9503 | 95.03% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.7895 | 78.95% |
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 | 95.30% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.62% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.09% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.50% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.50% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.28% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.98% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.95% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.60% | 99.17% |
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 | 163112472 |
| LOTUS | LTS0225553 |
| wikiData | Q105216220 |