3-Isopropenyl-2,2-dimethylcyclobutanemethyl acetate
| Internal ID | dd468bf0-2ddc-4fa9-8d16-6b3e4cc310e3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | (2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H20O2/c1-8(2)11-6-10(12(11,4)5)7-14-9(3)13/h10-11H,1,6-7H2,2-5H3 |
| InChI Key | XUCVWTVHEYSKFF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H20O2 |
| Molecular Weight | 196.29 g/mol |
| Exact Mass | 196.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.79 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| XUCVWTVHEYSKFF-UHFFFAOYSA-N |
| [2,2-dimethyl-3-(prop-1-en-2-yl)cyclobutyl]methyl acetate |
| AKOS006279928 |
| 3-isopropenyl-2,2-dimethylcyclobutanemethyl acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.5672 | 56.72% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7087 | 70.87% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.9261 | 92.61% |
| OATP1B3 inhibitior | + | 0.8570 | 85.70% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9138 | 91.38% |
| P-glycoprotein inhibitior | - | 0.9238 | 92.38% |
| P-glycoprotein substrate | - | 0.9251 | 92.51% |
| CYP3A4 substrate | + | 0.5306 | 53.06% |
| CYP2C9 substrate | - | 0.6036 | 60.36% |
| CYP2D6 substrate | - | 0.8814 | 88.14% |
| CYP3A4 inhibition | - | 0.8903 | 89.03% |
| CYP2C9 inhibition | - | 0.8505 | 85.05% |
| CYP2C19 inhibition | - | 0.6996 | 69.96% |
| CYP2D6 inhibition | - | 0.9269 | 92.69% |
| CYP1A2 inhibition | - | 0.7341 | 73.41% |
| CYP2C8 inhibition | - | 0.9587 | 95.87% |
| CYP inhibitory promiscuity | - | 0.7017 | 70.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5229 | 52.29% |
| Carcinogenicity (trinary) | Non-required | 0.5572 | 55.72% |
| Eye corrosion | - | 0.6456 | 64.56% |
| Eye irritation | + | 0.9437 | 94.37% |
| Skin irritation | + | 0.6850 | 68.50% |
| Skin corrosion | - | 0.9662 | 96.62% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5202 | 52.02% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5054 | 50.54% |
| skin sensitisation | + | 0.7372 | 73.72% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.7289 | 72.89% |
| Nephrotoxicity | + | 0.7749 | 77.49% |
| Acute Oral Toxicity (c) | III | 0.6553 | 65.53% |
| Estrogen receptor binding | - | 0.6273 | 62.73% |
| Androgen receptor binding | - | 0.7886 | 78.86% |
| Thyroid receptor binding | - | 0.6887 | 68.87% |
| Glucocorticoid receptor binding | - | 0.8232 | 82.32% |
| Aromatase binding | - | 0.7640 | 76.40% |
| PPAR gamma | - | 0.8329 | 83.29% |
| Honey bee toxicity | - | 0.6601 | 66.01% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6455 | 64.55% |
| Fish aquatic toxicity | + | 0.9935 | 99.35% |
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 | 97.83% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.30% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.62% | 96.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.53% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.81% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.98% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.61% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.70% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.98% | 97.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.72% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.21% | 91.49% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.08% | 82.69% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.02% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10856407 |
| LOTUS | LTS0033302 |
| wikiData | Q105342123 |