InChI=1/C9H14O3/c1-6(2)4-7-5-9(3,11)12-8(7)10/h5-6,11H,4H2,1-3H
| Internal ID | 1a7e429c-c28d-4662-ba70-3d690386c5d3 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 5-hydroxy-5-methyl-3-(2-methylpropyl)furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H14O3/c1-6(2)4-7-5-9(3,11)12-8(7)10/h5-6,11H,4H2,1-3H3 |
| InChI Key | ZZQUYWWGSNTSOC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H14O3 |
| Molecular Weight | 170.21 g/mol |
| Exact Mass | 170.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.22 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9573 | 95.73% |
| Caco-2 | + | 0.7740 | 77.40% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6711 | 67.11% |
| OATP2B1 inhibitior | - | 0.8523 | 85.23% |
| OATP1B1 inhibitior | + | 0.8998 | 89.98% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9013 | 90.13% |
| P-glycoprotein inhibitior | - | 0.9758 | 97.58% |
| P-glycoprotein substrate | - | 0.9696 | 96.96% |
| CYP3A4 substrate | - | 0.6079 | 60.79% |
| CYP2C9 substrate | + | 0.6070 | 60.70% |
| CYP2D6 substrate | - | 0.8678 | 86.78% |
| CYP3A4 inhibition | - | 0.8616 | 86.16% |
| CYP2C9 inhibition | - | 0.7063 | 70.63% |
| CYP2C19 inhibition | - | 0.7232 | 72.32% |
| CYP2D6 inhibition | - | 0.9457 | 94.57% |
| CYP1A2 inhibition | - | 0.7426 | 74.26% |
| CYP2C8 inhibition | - | 0.9906 | 99.06% |
| CYP inhibitory promiscuity | - | 0.5794 | 57.94% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8828 | 88.28% |
| Carcinogenicity (trinary) | Non-required | 0.4275 | 42.75% |
| Eye corrosion | - | 0.9051 | 90.51% |
| Eye irritation | + | 0.8953 | 89.53% |
| Skin irritation | + | 0.5162 | 51.62% |
| Skin corrosion | - | 0.8609 | 86.09% |
| Ames mutagenesis | - | 0.5837 | 58.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6174 | 61.74% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6483 | 64.83% |
| skin sensitisation | + | 0.6012 | 60.12% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6485 | 64.85% |
| Acute Oral Toxicity (c) | III | 0.5752 | 57.52% |
| Estrogen receptor binding | - | 0.9653 | 96.53% |
| Androgen receptor binding | - | 0.8382 | 83.82% |
| Thyroid receptor binding | - | 0.8135 | 81.35% |
| Glucocorticoid receptor binding | - | 0.9198 | 91.98% |
| Aromatase binding | - | 0.8757 | 87.57% |
| PPAR gamma | - | 0.9425 | 94.25% |
| Honey bee toxicity | - | 0.9601 | 96.01% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9264 | 92.64% |
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 | 97.10% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.34% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.76% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.94% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.72% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.30% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.89% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.27% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.82% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.64% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.48% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.62% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 12016159 |
| LOTUS | LTS0253302 |
| wikiData | Q105386996 |