4-(Hydroxymethyl)-2-pentyluran-3-carboxylic acid
| Internal ID | 99aa6693-6e05-4495-bf4f-bfc37aeba9ca |
| Taxonomy | Organoheterocyclic compounds > Furans > Furoic acid and derivatives > Furoic acids |
| IUPAC Name | 4-(hydroxymethyl)-2-pentylfuran-3-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H16O4/c1-2-3-4-5-9-10(11(13)14)8(6-12)7-15-9/h7,12H,2-6H2,1H3,(H,13,14) |
| InChI Key | HEJYJTMRHVCLDG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H16O4 |
| Molecular Weight | 212.24 g/mol |
| Exact Mass | 212.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 70.70 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.20 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9545 | 95.45% |
| Caco-2 | + | 0.7826 | 78.26% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7476 | 74.76% |
| OATP2B1 inhibitior | - | 0.8495 | 84.95% |
| OATP1B1 inhibitior | + | 0.8829 | 88.29% |
| OATP1B3 inhibitior | + | 0.9509 | 95.09% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9020 | 90.20% |
| P-glycoprotein inhibitior | - | 0.9581 | 95.81% |
| P-glycoprotein substrate | - | 0.9099 | 90.99% |
| CYP3A4 substrate | - | 0.6238 | 62.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9005 | 90.05% |
| CYP3A4 inhibition | - | 0.7254 | 72.54% |
| CYP2C9 inhibition | - | 0.7808 | 78.08% |
| CYP2C19 inhibition | - | 0.7189 | 71.89% |
| CYP2D6 inhibition | - | 0.9195 | 91.95% |
| CYP1A2 inhibition | - | 0.6475 | 64.75% |
| CYP2C8 inhibition | - | 0.7959 | 79.59% |
| CYP inhibitory promiscuity | - | 0.7631 | 76.31% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6626 | 66.26% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | + | 0.8349 | 83.49% |
| Skin irritation | - | 0.6577 | 65.77% |
| Skin corrosion | - | 0.9450 | 94.50% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6975 | 69.75% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5218 | 52.18% |
| skin sensitisation | - | 0.8676 | 86.76% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.5275 | 52.75% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5344 | 53.44% |
| Acute Oral Toxicity (c) | III | 0.6314 | 63.14% |
| Estrogen receptor binding | - | 0.7344 | 73.44% |
| Androgen receptor binding | + | 0.5230 | 52.30% |
| Thyroid receptor binding | - | 0.6911 | 69.11% |
| Glucocorticoid receptor binding | + | 0.6082 | 60.82% |
| Aromatase binding | - | 0.7811 | 78.11% |
| PPAR gamma | + | 0.7786 | 77.86% |
| Honey bee toxicity | - | 0.9904 | 99.04% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5845 | 58.45% |
| Fish aquatic toxicity | + | 0.9662 | 96.62% |
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 | 95.51% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.39% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.33% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.74% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.34% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.63% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.54% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.24% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.27% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.17% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.02% | 86.33% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.44% | 87.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101483168 |
| LOTUS | LTS0139075 |
| wikiData | Q105026865 |