2-(1-hydroxyethyl)-4-(2-oxopropyl)-2H-furan-5-one
| Internal ID | ad54101f-6227-4942-acb2-645f4c6f7fc3 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 2-(1-hydroxyethyl)-4-(2-oxopropyl)-2H-furan-5-one |
| SMILES (Canonical) | CC(C1C=C(C(=O)O1)CC(=O)C)O |
| SMILES (Isomeric) | CC(C1C=C(C(=O)O1)CC(=O)C)O |
| InChI | InChI=1S/C9H12O4/c1-5(10)3-7-4-8(6(2)11)13-9(7)12/h4,6,8,11H,3H2,1-2H3 |
| InChI Key | XMQWHCLRSSKUPV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H12O4 |
| Molecular Weight | 184.19 g/mol |
| Exact Mass | 184.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 0.20 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9574 | 95.74% |
| Caco-2 | - | 0.6493 | 64.93% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7698 | 76.98% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9261 | 92.61% |
| OATP1B3 inhibitior | + | 0.9439 | 94.39% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9430 | 94.30% |
| P-glycoprotein inhibitior | - | 0.9504 | 95.04% |
| P-glycoprotein substrate | - | 0.9214 | 92.14% |
| CYP3A4 substrate | - | 0.6396 | 63.96% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8898 | 88.98% |
| CYP3A4 inhibition | - | 0.9541 | 95.41% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.8545 | 85.45% |
| CYP2D6 inhibition | - | 0.9217 | 92.17% |
| CYP1A2 inhibition | - | 0.8439 | 84.39% |
| CYP2C8 inhibition | - | 0.9876 | 98.76% |
| CYP inhibitory promiscuity | - | 0.9080 | 90.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8694 | 86.94% |
| Carcinogenicity (trinary) | Non-required | 0.4766 | 47.66% |
| Eye corrosion | - | 0.8825 | 88.25% |
| Eye irritation | - | 0.7016 | 70.16% |
| Skin irritation | - | 0.5683 | 56.83% |
| Skin corrosion | - | 0.8347 | 83.47% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7685 | 76.85% |
| Micronuclear | - | 0.5541 | 55.41% |
| Hepatotoxicity | + | 0.6942 | 69.42% |
| skin sensitisation | - | 0.5710 | 57.10% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5983 | 59.83% |
| Acute Oral Toxicity (c) | III | 0.4852 | 48.52% |
| Estrogen receptor binding | - | 0.9328 | 93.28% |
| Androgen receptor binding | - | 0.8620 | 86.20% |
| Thyroid receptor binding | - | 0.8404 | 84.04% |
| Glucocorticoid receptor binding | - | 0.8579 | 85.79% |
| Aromatase binding | - | 0.9245 | 92.45% |
| PPAR gamma | - | 0.8142 | 81.42% |
| Honey bee toxicity | - | 0.9231 | 92.31% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.8444 | 84.44% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.39% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.16% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.97% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.86% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.80% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.24% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.15% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.22% | 99.23% |
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 | 163048743 |
| LOTUS | LTS0163394 |
| wikiData | Q104201143 |