3-(Furan-3-ylmethyl)-4-propan-2-ylcyclohex-2-en-1-one
| Internal ID | 60ac0d3b-ecc9-4162-976e-47836473fe1f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 3-(furan-3-ylmethyl)-4-propan-2-ylcyclohex-2-en-1-one |
| SMILES (Canonical) | CC(C)C1CCC(=O)C=C1CC2=COC=C2 |
| SMILES (Isomeric) | CC(C)C1CCC(=O)C=C1CC2=COC=C2 |
| InChI | InChI=1S/C14H18O2/c1-10(2)14-4-3-13(15)8-12(14)7-11-5-6-16-9-11/h5-6,8-10,14H,3-4,7H2,1-2H3 |
| InChI Key | PSPSZRWULPMODQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H18O2 |
| Molecular Weight | 218.29 g/mol |
| Exact Mass | 218.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 30.20 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| (-)-3-[(3-Furanyl)methyl]-4-(1-methylethyl)-2-cyclohexen-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8977 | 89.77% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7168 | 71.68% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8532 | 85.32% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7932 | 79.32% |
| P-glycoprotein inhibitior | - | 0.9742 | 97.42% |
| P-glycoprotein substrate | - | 0.7508 | 75.08% |
| CYP3A4 substrate | + | 0.5080 | 50.80% |
| CYP2C9 substrate | - | 0.5929 | 59.29% |
| CYP2D6 substrate | - | 0.8479 | 84.79% |
| CYP3A4 inhibition | - | 0.7689 | 76.89% |
| CYP2C9 inhibition | - | 0.8275 | 82.75% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8773 | 87.73% |
| CYP1A2 inhibition | + | 0.5434 | 54.34% |
| CYP2C8 inhibition | - | 0.9247 | 92.47% |
| CYP inhibitory promiscuity | + | 0.6539 | 65.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5929 | 59.29% |
| Eye corrosion | - | 0.9288 | 92.88% |
| Eye irritation | - | 0.8667 | 86.67% |
| Skin irritation | - | 0.5110 | 51.10% |
| Skin corrosion | - | 0.9559 | 95.59% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7826 | 78.26% |
| Micronuclear | - | 0.8515 | 85.15% |
| Hepatotoxicity | + | 0.5354 | 53.54% |
| skin sensitisation | + | 0.7011 | 70.11% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.5508 | 55.08% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7322 | 73.22% |
| Acute Oral Toxicity (c) | III | 0.6855 | 68.55% |
| Estrogen receptor binding | - | 0.8328 | 83.28% |
| Androgen receptor binding | - | 0.5783 | 57.83% |
| Thyroid receptor binding | - | 0.7200 | 72.00% |
| Glucocorticoid receptor binding | + | 0.5432 | 54.32% |
| Aromatase binding | - | 0.6449 | 64.49% |
| PPAR gamma | - | 0.5963 | 59.63% |
| Honey bee toxicity | - | 0.9134 | 91.34% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9701 | 97.01% |
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 | 96.60% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.69% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.51% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.90% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.28% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.29% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.62% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.14% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.44% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.22% | 85.14% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 83.68% | 91.76% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.22% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.77% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10798868 |
| LOTUS | LTS0067085 |
| wikiData | Q105214325 |