4-(3-Methylbut-2-enyl)cyclohex-4-ene-1,3-dione
| Internal ID | 9f057c42-7a0c-46eb-9214-39b0b272bd4a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > M-benzoquinones |
| IUPAC Name | 4-(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione |
| SMILES (Canonical) | CC(=CCC1=CCC(=O)CC1=O)C |
| SMILES (Isomeric) | CC(=CCC1=CCC(=O)CC1=O)C |
| InChI | InChI=1S/C11H14O2/c1-8(2)3-4-9-5-6-10(12)7-11(9)13/h3,5H,4,6-7H2,1-2H3 |
| InChI Key | CAIXHVBUTFNGQL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H14O2 |
| Molecular Weight | 178.23 g/mol |
| Exact Mass | 178.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.20 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.6436 | 64.36% |
| Blood Brain Barrier | + | 0.8580 | 85.80% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8662 | 86.62% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9471 | 94.71% |
| OATP1B3 inhibitior | + | 0.9539 | 95.39% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9318 | 93.18% |
| P-glycoprotein inhibitior | - | 0.9772 | 97.72% |
| P-glycoprotein substrate | - | 0.9504 | 95.04% |
| CYP3A4 substrate | - | 0.6351 | 63.51% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8560 | 85.60% |
| CYP3A4 inhibition | - | 0.8752 | 87.52% |
| CYP2C9 inhibition | - | 0.8095 | 80.95% |
| CYP2C19 inhibition | - | 0.7056 | 70.56% |
| CYP2D6 inhibition | - | 0.8692 | 86.92% |
| CYP1A2 inhibition | - | 0.7986 | 79.86% |
| CYP2C8 inhibition | - | 0.9892 | 98.92% |
| CYP inhibitory promiscuity | - | 0.7392 | 73.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6813 | 68.13% |
| Carcinogenicity (trinary) | Non-required | 0.6681 | 66.81% |
| Eye corrosion | - | 0.7494 | 74.94% |
| Eye irritation | + | 0.9509 | 95.09% |
| Skin irritation | + | 0.5616 | 56.16% |
| Skin corrosion | - | 0.9083 | 90.83% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5988 | 59.88% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | + | 0.7887 | 78.87% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.6386 | 63.86% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5456 | 54.56% |
| Acute Oral Toxicity (c) | II | 0.4927 | 49.27% |
| Estrogen receptor binding | - | 0.9263 | 92.63% |
| Androgen receptor binding | - | 0.7928 | 79.28% |
| Thyroid receptor binding | - | 0.9026 | 90.26% |
| Glucocorticoid receptor binding | - | 0.8518 | 85.18% |
| Aromatase binding | - | 0.7886 | 78.86% |
| PPAR gamma | - | 0.7599 | 75.99% |
| Honey bee toxicity | - | 0.8889 | 88.89% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9733 | 97.33% |
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 | 94.02% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.41% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.18% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.06% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.58% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.61% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.32% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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