5-But-1-enyl-2-hydroxy-4-methylfuran-3-one
| Internal ID | 8a35e7b7-411c-43b9-80b3-5f925f1093a4 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones |
| IUPAC Name | 5-but-1-enyl-2-hydroxy-4-methylfuran-3-one |
| SMILES (Canonical) | CCC=CC1=C(C(=O)C(O1)O)C |
| SMILES (Isomeric) | CCC=CC1=C(C(=O)C(O1)O)C |
| InChI | InChI=1S/C9H12O3/c1-3-4-5-7-6(2)8(10)9(11)12-7/h4-5,9,11H,3H2,1-2H3 |
| InChI Key | LAZCVLCDZFXOGY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H12O3 |
| Molecular Weight | 168.19 g/mol |
| Exact Mass | 168.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.14 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | + | 0.8424 | 84.24% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7033 | 70.33% |
| OATP2B1 inhibitior | - | 0.8633 | 86.33% |
| OATP1B1 inhibitior | + | 0.8690 | 86.90% |
| OATP1B3 inhibitior | + | 0.9579 | 95.79% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8871 | 88.71% |
| P-glycoprotein inhibitior | - | 0.9722 | 97.22% |
| P-glycoprotein substrate | - | 0.9623 | 96.23% |
| CYP3A4 substrate | - | 0.6266 | 62.66% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8699 | 86.99% |
| CYP3A4 inhibition | - | 0.9244 | 92.44% |
| CYP2C9 inhibition | - | 0.8763 | 87.63% |
| CYP2C19 inhibition | - | 0.7403 | 74.03% |
| CYP2D6 inhibition | - | 0.9481 | 94.81% |
| CYP1A2 inhibition | - | 0.7474 | 74.74% |
| CYP2C8 inhibition | - | 0.9660 | 96.60% |
| CYP inhibitory promiscuity | - | 0.6050 | 60.50% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.4072 | 40.72% |
| Eye corrosion | - | 0.7516 | 75.16% |
| Eye irritation | + | 0.5610 | 56.10% |
| Skin irritation | + | 0.5946 | 59.46% |
| Skin corrosion | - | 0.7731 | 77.31% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7054 | 70.54% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | + | 0.5093 | 50.93% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5055 | 50.55% |
| Acute Oral Toxicity (c) | III | 0.6394 | 63.94% |
| Estrogen receptor binding | - | 0.9554 | 95.54% |
| Androgen receptor binding | - | 0.8358 | 83.58% |
| Thyroid receptor binding | - | 0.7731 | 77.31% |
| Glucocorticoid receptor binding | - | 0.8732 | 87.32% |
| Aromatase binding | - | 0.8060 | 80.60% |
| PPAR gamma | - | 0.7992 | 79.92% |
| Honey bee toxicity | - | 0.9474 | 94.74% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.7746 | 77.46% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.97% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.42% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.11% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.66% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.51% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.20% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162971381 |
| LOTUS | LTS0203789 |
| wikiData | Q104170779 |