4-[2,2-Dimethyl-3-(5-methylcyclopenta-1,4-dien-1-yl)cyclopropyl]butan-2-one
| Internal ID | 7ca53276-71d9-4903-b79b-5ed21a24bd26 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | 4-[2,2-dimethyl-3-(5-methylcyclopenta-1,4-dien-1-yl)cyclopropyl]butan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O/c1-10-6-5-7-12(10)14-13(15(14,3)4)9-8-11(2)16/h6-7,13-14H,5,8-9H2,1-4H3 |
| InChI Key | NYGIBOIEPYXYQN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O |
| Molecular Weight | 218.33 g/mol |
| Exact Mass | 218.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.90 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-[2,2-Dimethyl-3-(5-methylcyclopenta-1,4-dien-1-yl)cyclopropyl]butan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-22-dimethyl-3-5-methylcyclopenta-14-dien-1-ylcyclopropylbutan-2-one.jpg "2D Structure of 4-[2,2-Dimethyl-3-(5-methylcyclopenta-1,4-dien-1-yl)cyclopropyl]butan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | + | 0.8977 | 89.77% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.3931 | 39.31% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9183 | 91.83% |
| OATP1B3 inhibitior | + | 0.8799 | 87.99% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8185 | 81.85% |
| P-glycoprotein inhibitior | - | 0.9030 | 90.30% |
| P-glycoprotein substrate | - | 0.8902 | 89.02% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8217 | 82.17% |
| CYP3A4 inhibition | - | 0.9467 | 94.67% |
| CYP2C9 inhibition | - | 0.8601 | 86.01% |
| CYP2C19 inhibition | - | 0.7981 | 79.81% |
| CYP2D6 inhibition | - | 0.9493 | 94.93% |
| CYP1A2 inhibition | - | 0.6291 | 62.91% |
| CYP2C8 inhibition | - | 0.9027 | 90.27% |
| CYP inhibitory promiscuity | - | 0.5724 | 57.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.5128 | 51.28% |
| Eye corrosion | - | 0.9065 | 90.65% |
| Eye irritation | - | 0.6222 | 62.22% |
| Skin irritation | + | 0.7476 | 74.76% |
| Skin corrosion | - | 0.9377 | 93.77% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7280 | 72.80% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5805 | 58.05% |
| skin sensitisation | + | 0.8921 | 89.21% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5769 | 57.69% |
| Acute Oral Toxicity (c) | III | 0.7614 | 76.14% |
| Estrogen receptor binding | - | 0.6161 | 61.61% |
| Androgen receptor binding | - | 0.6177 | 61.77% |
| Thyroid receptor binding | - | 0.6454 | 64.54% |
| Glucocorticoid receptor binding | - | 0.7512 | 75.12% |
| Aromatase binding | - | 0.8258 | 82.58% |
| PPAR gamma | - | 0.7095 | 70.95% |
| Honey bee toxicity | - | 0.8632 | 86.32% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8750 | 87.50% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.20% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.70% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.88% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.45% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.39% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.08% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73803998 |
| LOTUS | LTS0160396 |
| wikiData | Q105187495 |