(3S)-1-(3-acetyl-5-methoxyfuran-2-yl)-3-hydroxybutan-1-one
| Internal ID | ca827acb-cfa3-41de-ad2a-78cd04dad1b2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | (3S)-1-(3-acetyl-5-methoxyfuran-2-yl)-3-hydroxybutan-1-one |
| SMILES (Canonical) | CC(CC(=O)C1=C(C=C(O1)OC)C(=O)C)O |
| SMILES (Isomeric) | C[C@@H](CC(=O)C1=C(C=C(O1)OC)C(=O)C)O |
| InChI | InChI=1S/C11H14O5/c1-6(12)4-9(14)11-8(7(2)13)5-10(15-3)16-11/h5-6,12H,4H2,1-3H3/t6-/m0/s1 |
| InChI Key | SRPQMAMCLJLGNB-LURJTMIESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H14O5 |
| Molecular Weight | 226.23 g/mol |
| Exact Mass | 226.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 76.70 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9565 | 95.65% |
| Caco-2 | + | 0.6877 | 68.77% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6901 | 69.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9049 | 90.49% |
| OATP1B3 inhibitior | + | 0.8869 | 88.69% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8018 | 80.18% |
| P-glycoprotein inhibitior | - | 0.8652 | 86.52% |
| P-glycoprotein substrate | - | 0.8264 | 82.64% |
| CYP3A4 substrate | - | 0.5921 | 59.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7235 | 72.35% |
| CYP3A4 inhibition | - | 0.9478 | 94.78% |
| CYP2C9 inhibition | - | 0.9450 | 94.50% |
| CYP2C19 inhibition | - | 0.8670 | 86.70% |
| CYP2D6 inhibition | - | 0.9244 | 92.44% |
| CYP1A2 inhibition | - | 0.6076 | 60.76% |
| CYP2C8 inhibition | - | 0.8654 | 86.54% |
| CYP inhibitory promiscuity | - | 0.9418 | 94.18% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.8911 | 89.11% |
| Carcinogenicity (trinary) | Non-required | 0.5454 | 54.54% |
| Eye corrosion | - | 0.9343 | 93.43% |
| Eye irritation | + | 0.7414 | 74.14% |
| Skin irritation | - | 0.8203 | 82.03% |
| Skin corrosion | - | 0.9532 | 95.32% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6823 | 68.23% |
| Micronuclear | - | 0.5082 | 50.82% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7633 | 76.33% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.4157 | 41.57% |
| Estrogen receptor binding | - | 0.8705 | 87.05% |
| Androgen receptor binding | - | 0.5331 | 53.31% |
| Thyroid receptor binding | - | 0.7292 | 72.92% |
| Glucocorticoid receptor binding | - | 0.7223 | 72.23% |
| Aromatase binding | - | 0.8794 | 87.94% |
| PPAR gamma | - | 0.5595 | 55.95% |
| Honey bee toxicity | - | 0.8539 | 85.39% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.7565 | 75.65% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.21% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.40% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.68% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.96% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.75% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.47% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.00% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.87% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.13% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.20% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.43% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.14% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.13% | 90.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.02% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162936641 |
| LOTUS | LTS0206437 |
| wikiData | Q105259348 |