2-(2-Hydroxyethylidene)-5-oxofuran-3-carbaldehyde
| Internal ID | ab35c2b3-272c-43e6-a7f9-5b2b40d9ae84 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 2-(2-hydroxyethylidene)-5-oxofuran-3-carbaldehyde |
| SMILES (Canonical) | C1=C(C(=CCO)OC1=O)C=O |
| SMILES (Isomeric) | C1=C(C(=CCO)OC1=O)C=O |
| InChI | InChI=1S/C7H6O4/c8-2-1-6-5(4-9)3-7(10)11-6/h1,3-4,8H,2H2 |
| InChI Key | OHUSAELEYQKLFV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H6O4 |
| Molecular Weight | 154.12 g/mol |
| Exact Mass | 154.02660867 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -0.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9729 | 97.29% |
| Caco-2 | + | 0.7527 | 75.27% |
| Blood Brain Barrier | + | 0.6678 | 66.78% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7454 | 74.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8800 | 88.00% |
| OATP1B3 inhibitior | + | 0.9582 | 95.82% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9537 | 95.37% |
| P-glycoprotein inhibitior | - | 0.9763 | 97.63% |
| P-glycoprotein substrate | - | 0.9757 | 97.57% |
| CYP3A4 substrate | - | 0.6451 | 64.51% |
| CYP2C9 substrate | - | 0.6330 | 63.30% |
| CYP2D6 substrate | - | 0.8896 | 88.96% |
| CYP3A4 inhibition | - | 0.9675 | 96.75% |
| CYP2C9 inhibition | - | 0.8739 | 87.39% |
| CYP2C19 inhibition | - | 0.8793 | 87.93% |
| CYP2D6 inhibition | - | 0.9450 | 94.50% |
| CYP1A2 inhibition | - | 0.7619 | 76.19% |
| CYP2C8 inhibition | - | 0.9655 | 96.55% |
| CYP inhibitory promiscuity | - | 0.8789 | 87.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8771 | 87.71% |
| Carcinogenicity (trinary) | Non-required | 0.5768 | 57.68% |
| Eye corrosion | - | 0.8300 | 83.00% |
| Eye irritation | + | 0.9973 | 99.73% |
| Skin irritation | + | 0.5841 | 58.41% |
| Skin corrosion | - | 0.7616 | 76.16% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8227 | 82.27% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8162 | 81.62% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5641 | 56.41% |
| Acute Oral Toxicity (c) | III | 0.5089 | 50.89% |
| Estrogen receptor binding | - | 0.7025 | 70.25% |
| Androgen receptor binding | - | 0.7552 | 75.52% |
| Thyroid receptor binding | - | 0.6908 | 69.08% |
| Glucocorticoid receptor binding | - | 0.7657 | 76.57% |
| Aromatase binding | - | 0.7209 | 72.09% |
| PPAR gamma | - | 0.6863 | 68.63% |
| Honey bee toxicity | - | 0.9232 | 92.32% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.7051 | 70.51% |
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 | 92.52% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.33% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.96% | 98.95% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.16% | 83.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 130730605 |
| LOTUS | LTS0227852 |
| wikiData | Q105192304 |