2-[(Z)-2-chloroethenyl]-4,4-dimethylcyclohexa-2,5-dien-1-one
| Internal ID | dbd3dab8-4ed1-4c3f-a89c-0d0cdc91439f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | 2-[(Z)-2-chloroethenyl]-4,4-dimethylcyclohexa-2,5-dien-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H11ClO/c1-10(2)5-3-9(12)8(7-10)4-6-11/h3-7H,1-2H3/b6-4- |
| InChI Key | DXDNTRLUBMWKNM-XQRVVYSFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H11ClO |
| Molecular Weight | 182.64 g/mol |
| Exact Mass | 182.0498427 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.83 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2-[(Z)-2-chloroethenyl]-4,4-dimethylcyclohexa-2,5-dien-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-z-2-chloroethenyl-44-dimethylcyclohexa-25-dien-1-one.jpg "2D Structure of 2-[(Z)-2-chloroethenyl]-4,4-dimethylcyclohexa-2,5-dien-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.9602 | 96.02% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6955 | 69.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9193 | 91.93% |
| OATP1B3 inhibitior | + | 0.9576 | 95.76% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8834 | 88.34% |
| P-glycoprotein inhibitior | - | 0.9725 | 97.25% |
| P-glycoprotein substrate | - | 0.9489 | 94.89% |
| CYP3A4 substrate | - | 0.5453 | 54.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8715 | 87.15% |
| CYP3A4 inhibition | - | 0.8083 | 80.83% |
| CYP2C9 inhibition | - | 0.8545 | 85.45% |
| CYP2C19 inhibition | - | 0.5389 | 53.89% |
| CYP2D6 inhibition | - | 0.8988 | 89.88% |
| CYP1A2 inhibition | - | 0.8477 | 84.77% |
| CYP2C8 inhibition | - | 0.9370 | 93.70% |
| CYP inhibitory promiscuity | - | 0.6992 | 69.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6160 | 61.60% |
| Carcinogenicity (trinary) | Non-required | 0.5664 | 56.64% |
| Eye corrosion | + | 0.6177 | 61.77% |
| Eye irritation | + | 0.9667 | 96.67% |
| Skin irritation | + | 0.6923 | 69.23% |
| Skin corrosion | + | 0.6108 | 61.08% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7565 | 75.65% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6926 | 69.26% |
| skin sensitisation | + | 0.9404 | 94.04% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.7878 | 78.78% |
| Acute Oral Toxicity (c) | III | 0.6393 | 63.93% |
| Estrogen receptor binding | - | 0.8960 | 89.60% |
| Androgen receptor binding | - | 0.9099 | 90.99% |
| Thyroid receptor binding | - | 0.8421 | 84.21% |
| Glucocorticoid receptor binding | - | 0.8889 | 88.89% |
| Aromatase binding | - | 0.8599 | 85.99% |
| PPAR gamma | - | 0.8424 | 84.24% |
| Honey bee toxicity | - | 0.8511 | 85.11% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9231 | 92.31% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.12% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.41% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.79% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.04% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.58% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.94% | 85.30% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.06% | 85.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.82% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21776859 |
| LOTUS | LTS0057906 |
| wikiData | Q104990943 |