4-(Hydroxymethyl)-2-(2-methylpropyl)uran-3-carboxylic acid
| Internal ID | 81ea52d7-72b6-4965-a43d-7423ff04f242 |
| Taxonomy | Organoheterocyclic compounds > Furans > Furoic acid and derivatives > Furoic acids |
| IUPAC Name | 4-(hydroxymethyl)-2-(2-methylpropyl)furan-3-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14O4/c1-6(2)3-8-9(10(12)13)7(4-11)5-14-8/h5-6,11H,3-4H2,1-2H3,(H,12,13) |
| InChI Key | KFUCLHNGMMDTTO-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C10H14O4 |
| Molecular Weight | 198.22 g/mol |
| Exact Mass | 198.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 70.70 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.67 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9069 | 90.69% |
| Caco-2 | + | 0.5071 | 50.71% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8333 | 83.33% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.9008 | 90.08% |
| OATP1B3 inhibitior | + | 0.9525 | 95.25% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8958 | 89.58% |
| P-glycoprotein inhibitior | - | 0.9532 | 95.32% |
| P-glycoprotein substrate | - | 0.9689 | 96.89% |
| CYP3A4 substrate | - | 0.7035 | 70.35% |
| CYP2C9 substrate | + | 0.5906 | 59.06% |
| CYP2D6 substrate | - | 0.9001 | 90.01% |
| CYP3A4 inhibition | - | 0.8876 | 88.76% |
| CYP2C9 inhibition | - | 0.7765 | 77.65% |
| CYP2C19 inhibition | - | 0.7756 | 77.56% |
| CYP2D6 inhibition | - | 0.9361 | 93.61% |
| CYP1A2 inhibition | - | 0.7253 | 72.53% |
| CYP2C8 inhibition | - | 0.9695 | 96.95% |
| CYP inhibitory promiscuity | - | 0.7762 | 77.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6681 | 66.81% |
| Eye corrosion | - | 0.9580 | 95.80% |
| Eye irritation | + | 0.8566 | 85.66% |
| Skin irritation | - | 0.8252 | 82.52% |
| Skin corrosion | - | 0.9533 | 95.33% |
| Ames mutagenesis | - | 0.5323 | 53.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8040 | 80.40% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5069 | 50.69% |
| skin sensitisation | - | 0.7493 | 74.93% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5228 | 52.28% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5624 | 56.24% |
| Acute Oral Toxicity (c) | III | 0.4958 | 49.58% |
| Estrogen receptor binding | - | 0.9408 | 94.08% |
| Androgen receptor binding | - | 0.5846 | 58.46% |
| Thyroid receptor binding | - | 0.7118 | 71.18% |
| Glucocorticoid receptor binding | - | 0.7524 | 75.24% |
| Aromatase binding | - | 0.8786 | 87.86% |
| PPAR gamma | - | 0.6951 | 69.51% |
| Honey bee toxicity | - | 0.9710 | 97.10% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.8800 | 88.00% |
| Fish aquatic toxicity | + | 0.8730 | 87.30% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.36% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.70% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.60% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.53% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.18% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.89% | 91.11% |
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 | 44208032 |
| LOTUS | LTS0218939 |
| wikiData | Q105140565 |