3-(2-Isopropyl-5-methylbenzyl)furan
| Internal ID | 2a42278c-fe53-42d0-8428-524049230671 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-[(5-methyl-2-propan-2-ylphenyl)methyl]furan |
| SMILES (Canonical) | CC1=CC(=C(C=C1)C(C)C)CC2=COC=C2 |
| SMILES (Isomeric) | CC1=CC(=C(C=C1)C(C)C)CC2=COC=C2 |
| InChI | InChI=1S/C15H18O/c1-11(2)15-5-4-12(3)8-14(15)9-13-6-7-16-10-13/h4-8,10-11H,9H2,1-3H3 |
| InChI Key | LCIRMHKXBHDOLU-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H18O |
| Molecular Weight | 214.30 g/mol |
| Exact Mass | 214.135765193 g/mol |
| Topological Polar Surface Area (TPSA) | 13.10 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.30 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 3-(2-isopropyl-5-methylbenzyl)furan |
| SCHEMBL3128026 |
| furan, 3-[[5-methyl-2-(1-methylethyl)phenyl]methyl]- |
| InChI=1/C15H18O/c1-11(2)15-5-4-12(3)8-14(15)9-13-6-7-16-10-13/h4-8,10-11H,9H2,1-3H |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.9154 | 91.54% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5694 | 56.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8415 | 84.15% |
| OATP1B3 inhibitior | + | 0.9486 | 94.86% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5877 | 58.77% |
| P-glycoprotein inhibitior | - | 0.9417 | 94.17% |
| P-glycoprotein substrate | - | 0.8768 | 87.68% |
| CYP3A4 substrate | - | 0.5857 | 58.57% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.6654 | 66.54% |
| CYP3A4 inhibition | - | 0.9148 | 91.48% |
| CYP2C9 inhibition | - | 0.7668 | 76.68% |
| CYP2C19 inhibition | - | 0.5191 | 51.91% |
| CYP2D6 inhibition | - | 0.8799 | 87.99% |
| CYP1A2 inhibition | + | 0.6399 | 63.99% |
| CYP2C8 inhibition | - | 0.8230 | 82.30% |
| CYP inhibitory promiscuity | + | 0.7746 | 77.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6400 | 64.00% |
| Carcinogenicity (trinary) | Danger | 0.3952 | 39.52% |
| Eye corrosion | - | 0.7651 | 76.51% |
| Eye irritation | - | 0.6601 | 66.01% |
| Skin irritation | + | 0.5592 | 55.92% |
| Skin corrosion | - | 0.9465 | 94.65% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8298 | 82.98% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | + | 0.8244 | 82.44% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6315 | 63.15% |
| Acute Oral Toxicity (c) | III | 0.7768 | 77.68% |
| Estrogen receptor binding | - | 0.4845 | 48.45% |
| Androgen receptor binding | - | 0.6454 | 64.54% |
| Thyroid receptor binding | - | 0.6417 | 64.17% |
| Glucocorticoid receptor binding | - | 0.5554 | 55.54% |
| Aromatase binding | + | 0.7582 | 75.82% |
| PPAR gamma | - | 0.7454 | 74.54% |
| Honey bee toxicity | - | 0.8782 | 87.82% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9421 | 94.21% |
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 | 93.07% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.95% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.77% | 94.80% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 89.49% | 93.18% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.34% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.15% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.26% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.96% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.15% | 89.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.79% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.38% | 90.17% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.27% | 93.65% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.02% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 642120 |
| LOTUS | LTS0088700 |
| wikiData | Q105149846 |