5-Butan-2-yl-3-(3-oxobutan-2-yl)-2,3-dihydrofuran-4-carboxylic acid
| Internal ID | e54543b9-837c-4095-90d2-fd3d421429c6 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans |
| IUPAC Name | 5-butan-2-yl-3-(3-oxobutan-2-yl)-2,3-dihydrofuran-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H20O4/c1-5-7(2)12-11(13(15)16)10(6-17-12)8(3)9(4)14/h7-8,10H,5-6H2,1-4H3,(H,15,16) |
| InChI Key | QBXZVKZUNGPRCO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H20O4 |
| Molecular Weight | 240.29 g/mol |
| Exact Mass | 240.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9736 | 97.36% |
| Caco-2 | + | 0.7105 | 71.05% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6772 | 67.72% |
| OATP2B1 inhibitior | - | 0.8458 | 84.58% |
| OATP1B1 inhibitior | + | 0.9137 | 91.37% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8879 | 88.79% |
| P-glycoprotein inhibitior | - | 0.9096 | 90.96% |
| P-glycoprotein substrate | - | 0.7188 | 71.88% |
| CYP3A4 substrate | - | 0.6642 | 66.42% |
| CYP2C9 substrate | + | 0.6192 | 61.92% |
| CYP2D6 substrate | - | 0.9027 | 90.27% |
| CYP3A4 inhibition | - | 0.7676 | 76.76% |
| CYP2C9 inhibition | - | 0.6418 | 64.18% |
| CYP2C19 inhibition | - | 0.6981 | 69.81% |
| CYP2D6 inhibition | - | 0.9207 | 92.07% |
| CYP1A2 inhibition | - | 0.5710 | 57.10% |
| CYP2C8 inhibition | - | 0.9700 | 97.00% |
| CYP inhibitory promiscuity | - | 0.6835 | 68.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6023 | 60.23% |
| Eye corrosion | - | 0.9603 | 96.03% |
| Eye irritation | - | 0.6535 | 65.35% |
| Skin irritation | - | 0.5211 | 52.11% |
| Skin corrosion | - | 0.9316 | 93.16% |
| Ames mutagenesis | - | 0.5637 | 56.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5572 | 55.72% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.7648 | 76.48% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6474 | 64.74% |
| Acute Oral Toxicity (c) | III | 0.5938 | 59.38% |
| Estrogen receptor binding | - | 0.5455 | 54.55% |
| Androgen receptor binding | - | 0.5116 | 51.16% |
| Thyroid receptor binding | - | 0.5742 | 57.42% |
| Glucocorticoid receptor binding | - | 0.6951 | 69.51% |
| Aromatase binding | - | 0.8299 | 82.99% |
| PPAR gamma | - | 0.8292 | 82.92% |
| Honey bee toxicity | - | 0.9514 | 95.14% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9893 | 98.93% |
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 | 95.51% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.88% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.53% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.90% | 93.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.97% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.40% | 94.45% |
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 | 162815107 |
| LOTUS | LTS0144824 |
| wikiData | Q104195669 |