3-(4-Methyl-1,4-pentadienyl)furan
| Internal ID | 07aa3eb6-c32f-4e67-9e48-49c81a6dc70f |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | 3-[(1E)-4-methylpenta-1,4-dienyl]furan |
| SMILES (Canonical) | CC(=C)CC=CC1=COC=C1 |
| SMILES (Isomeric) | CC(=C)C/C=C/C1=COC=C1 |
| InChI | InChI=1S/C10H12O/c1-9(2)4-3-5-10-6-7-11-8-10/h3,5-8H,1,4H2,2H3/b5-3+ |
| InChI Key | ZIOSZYWKPRFNOY-HWKANZROSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H12O |
| Molecular Weight | 148.20 g/mol |
| Exact Mass | 148.088815002 g/mol |
| Topological Polar Surface Area (TPSA) | 13.10 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.26 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | + | 0.9371 | 93.71% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Plasma membrane | 0.3896 | 38.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7910 | 79.10% |
| OATP1B3 inhibitior | + | 0.9531 | 95.31% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8630 | 86.30% |
| P-glycoprotein inhibitior | - | 0.9789 | 97.89% |
| P-glycoprotein substrate | - | 0.9555 | 95.55% |
| CYP3A4 substrate | - | 0.6096 | 60.96% |
| CYP2C9 substrate | + | 0.6012 | 60.12% |
| CYP2D6 substrate | - | 0.7270 | 72.70% |
| CYP3A4 inhibition | - | 0.9077 | 90.77% |
| CYP2C9 inhibition | - | 0.7542 | 75.42% |
| CYP2C19 inhibition | - | 0.5080 | 50.80% |
| CYP2D6 inhibition | - | 0.8844 | 88.44% |
| CYP1A2 inhibition | - | 0.5565 | 55.65% |
| CYP2C8 inhibition | - | 0.8504 | 85.04% |
| CYP inhibitory promiscuity | + | 0.7028 | 70.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5917 | 59.17% |
| Carcinogenicity (trinary) | Warning | 0.4240 | 42.40% |
| Eye corrosion | + | 0.8535 | 85.35% |
| Eye irritation | + | 0.9441 | 94.41% |
| Skin irritation | + | 0.7031 | 70.31% |
| Skin corrosion | - | 0.5896 | 58.96% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6921 | 69.21% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | + | 0.8895 | 88.95% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4807 | 48.07% |
| Acute Oral Toxicity (c) | III | 0.8687 | 86.87% |
| Estrogen receptor binding | - | 0.8959 | 89.59% |
| Androgen receptor binding | - | 0.7914 | 79.14% |
| Thyroid receptor binding | - | 0.8330 | 83.30% |
| Glucocorticoid receptor binding | - | 0.8776 | 87.76% |
| Aromatase binding | - | 0.5749 | 57.49% |
| PPAR gamma | - | 0.8156 | 81.56% |
| Honey bee toxicity | - | 0.9427 | 94.27% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9371 | 93.71% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.74% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.07% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.13% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.06% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.75% | 89.00% |
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compound!
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