(4R)-3,4,5,5-tetramethyl-4-(3-oxopentyl)cyclohex-2-en-1-one
| Internal ID | 7cbf0e28-c20c-4e50-9822-f48a062968d9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (4R)-3,4,5,5-tetramethyl-4-(3-oxopentyl)cyclohex-2-en-1-one |
| SMILES (Canonical) | CCC(=O)CCC1(C(=CC(=O)CC1(C)C)C)C |
| SMILES (Isomeric) | CCC(=O)CC[C@]1(C(=CC(=O)CC1(C)C)C)C |
| InChI | InChI=1S/C15H24O2/c1-6-12(16)7-8-15(5)11(2)9-13(17)10-14(15,3)4/h9H,6-8,10H2,1-5H3/t15-/m0/s1 |
| InChI Key | CTDWGJUTLVEBAH-HNNXBMFYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.9702 | 97.02% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7517 | 75.17% |
| OATP2B1 inhibitior | - | 0.8490 | 84.90% |
| OATP1B1 inhibitior | + | 0.8859 | 88.59% |
| OATP1B3 inhibitior | + | 0.9485 | 94.85% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7126 | 71.26% |
| P-glycoprotein inhibitior | - | 0.9505 | 95.05% |
| P-glycoprotein substrate | - | 0.8603 | 86.03% |
| CYP3A4 substrate | + | 0.5054 | 50.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8686 | 86.86% |
| CYP3A4 inhibition | - | 0.7698 | 76.98% |
| CYP2C9 inhibition | - | 0.8717 | 87.17% |
| CYP2C19 inhibition | - | 0.7843 | 78.43% |
| CYP2D6 inhibition | - | 0.8936 | 89.36% |
| CYP1A2 inhibition | - | 0.8208 | 82.08% |
| CYP2C8 inhibition | - | 0.9395 | 93.95% |
| CYP inhibitory promiscuity | - | 0.7496 | 74.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5679 | 56.79% |
| Eye corrosion | - | 0.9421 | 94.21% |
| Eye irritation | - | 0.4875 | 48.75% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9874 | 98.74% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6295 | 62.95% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | + | 0.8531 | 85.31% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5608 | 56.08% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6788 | 67.88% |
| Acute Oral Toxicity (c) | III | 0.6023 | 60.23% |
| Estrogen receptor binding | - | 0.8701 | 87.01% |
| Androgen receptor binding | - | 0.5594 | 55.94% |
| Thyroid receptor binding | - | 0.7864 | 78.64% |
| Glucocorticoid receptor binding | - | 0.8527 | 85.27% |
| Aromatase binding | - | 0.7929 | 79.29% |
| PPAR gamma | - | 0.7680 | 76.80% |
| Honey bee toxicity | - | 0.9652 | 96.52% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9889 | 98.89% |
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 | 94.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.74% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.81% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.99% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.38% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.80% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.05% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162934854 |
| LOTUS | LTS0169306 |
| wikiData | Q104969740 |