4-[2,2-Dimethyl-3-(4-methylfuran-3-yl)cyclopropyl]butan-2-one
| Internal ID | f78fb44f-53bb-43da-83ee-99f3f7788a56 |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | 4-[2,2-dimethyl-3-(4-methylfuran-3-yl)cyclopropyl]butan-2-one |
| SMILES (Canonical) | CC1=COC=C1C2C(C2(C)C)CCC(=O)C |
| SMILES (Isomeric) | CC1=COC=C1C2C(C2(C)C)CCC(=O)C |
| InChI | InChI=1S/C14H20O2/c1-9-7-16-8-11(9)13-12(14(13,3)4)6-5-10(2)15/h7-8,12-13H,5-6H2,1-4H3 |
| InChI Key | YZGADWCWZVPJOQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H20O2 |
| Molecular Weight | 220.31 g/mol |
| Exact Mass | 220.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 30.20 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-[2,2-Dimethyl-3-(4-methylfuran-3-yl)cyclopropyl]butan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-22-dimethyl-3-4-methylfuran-3-ylcyclopropylbutan-2-one.jpg "2D Structure of 4-[2,2-Dimethyl-3-(4-methylfuran-3-yl)cyclopropyl]butan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.8657 | 86.57% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7239 | 72.39% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8880 | 88.80% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8675 | 86.75% |
| P-glycoprotein inhibitior | - | 0.9144 | 91.44% |
| P-glycoprotein substrate | - | 0.8866 | 88.66% |
| CYP3A4 substrate | + | 0.5231 | 52.31% |
| CYP2C9 substrate | - | 0.5814 | 58.14% |
| CYP2D6 substrate | - | 0.7546 | 75.46% |
| CYP3A4 inhibition | - | 0.8339 | 83.39% |
| CYP2C9 inhibition | - | 0.6861 | 68.61% |
| CYP2C19 inhibition | - | 0.6201 | 62.01% |
| CYP2D6 inhibition | - | 0.9097 | 90.97% |
| CYP1A2 inhibition | - | 0.5101 | 51.01% |
| CYP2C8 inhibition | - | 0.7788 | 77.88% |
| CYP inhibitory promiscuity | - | 0.5894 | 58.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5172 | 51.72% |
| Eye corrosion | - | 0.9026 | 90.26% |
| Eye irritation | - | 0.6687 | 66.87% |
| Skin irritation | - | 0.5328 | 53.28% |
| Skin corrosion | - | 0.9120 | 91.20% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6605 | 66.05% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.7056 | 70.56% |
| skin sensitisation | + | 0.7440 | 74.40% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.4566 | 45.66% |
| Acute Oral Toxicity (c) | III | 0.4551 | 45.51% |
| Estrogen receptor binding | - | 0.5713 | 57.13% |
| Androgen receptor binding | - | 0.5278 | 52.78% |
| Thyroid receptor binding | - | 0.5499 | 54.99% |
| Glucocorticoid receptor binding | - | 0.7090 | 70.90% |
| Aromatase binding | - | 0.8028 | 80.28% |
| PPAR gamma | - | 0.7327 | 73.27% |
| Honey bee toxicity | - | 0.8838 | 88.38% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7612 | 76.12% |
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 | 92.15% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.24% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.27% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.64% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.29% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.28% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.20% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14286094 |
| LOTUS | LTS0247915 |
| wikiData | Q105369206 |