2,4,4,5-Tetramethyl-3-(3-oxobut-1-en-1-yl)cyclohex-2-en-1-one
| Internal ID | ebbfe563-a68c-4a75-9102-825b0917dcfb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2,4,4,5-tetramethyl-3-(3-oxobut-1-enyl)cyclohex-2-en-1-one |
| SMILES (Canonical) | CC1CC(=O)C(=C(C1(C)C)C=CC(=O)C)C |
| SMILES (Isomeric) | CC1CC(=O)C(=C(C1(C)C)C=CC(=O)C)C |
| InChI | InChI=1S/C14H20O2/c1-9-8-13(16)11(3)12(14(9,4)5)7-6-10(2)15/h6-7,9H,8H2,1-5H3 |
| InChI Key | KEIPKMLOEISKCN-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) | 34.10 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.08 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| DTXSID80708198 |
| 75332-28-4 |
| 2,4,4,5-Tetramethyl-3-(3-oxobut-1-en-1-yl)cyclohex-2-en-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.8840 | 88.40% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7690 | 76.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8888 | 88.88% |
| OATP1B3 inhibitior | + | 0.9521 | 95.21% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7148 | 71.48% |
| P-glycoprotein inhibitior | - | 0.9461 | 94.61% |
| P-glycoprotein substrate | - | 0.8729 | 87.29% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8845 | 88.45% |
| CYP3A4 inhibition | - | 0.8099 | 80.99% |
| CYP2C9 inhibition | - | 0.8899 | 88.99% |
| CYP2C19 inhibition | - | 0.7357 | 73.57% |
| CYP2D6 inhibition | - | 0.8843 | 88.43% |
| CYP1A2 inhibition | - | 0.8457 | 84.57% |
| CYP2C8 inhibition | - | 0.9238 | 92.38% |
| CYP inhibitory promiscuity | - | 0.8322 | 83.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6640 | 66.40% |
| Carcinogenicity (trinary) | Non-required | 0.5303 | 53.03% |
| Eye corrosion | - | 0.8515 | 85.15% |
| Eye irritation | + | 0.5771 | 57.71% |
| Skin irritation | + | 0.6046 | 60.46% |
| Skin corrosion | - | 0.9348 | 93.48% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4838 | 48.38% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6719 | 67.19% |
| skin sensitisation | + | 0.9578 | 95.78% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5848 | 58.48% |
| Acute Oral Toxicity (c) | III | 0.5446 | 54.46% |
| Estrogen receptor binding | - | 0.8774 | 87.74% |
| Androgen receptor binding | - | 0.7703 | 77.03% |
| Thyroid receptor binding | - | 0.6903 | 69.03% |
| Glucocorticoid receptor binding | - | 0.8792 | 87.92% |
| Aromatase binding | - | 0.7867 | 78.67% |
| PPAR gamma | - | 0.6574 | 65.74% |
| Honey bee toxicity | - | 0.8935 | 89.35% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9414 | 94.14% |
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 | 93.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.77% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.69% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.19% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.84% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.80% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.71% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.76% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53990227 |
| LOTUS | LTS0242372 |
| wikiData | Q82642359 |