2,6,6-Trimethyl-4-oxo-2-cyclohexene-1-acetic acid
| Internal ID | cf2f6e84-864d-4fab-9876-829a338bfac4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H16O3/c1-7-4-8(12)6-11(2,3)9(7)5-10(13)14/h4,9H,5-6H2,1-3H3,(H,13,14) |
| InChI Key | JTNYKXXVTWXNLP-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H16O3 |
| Molecular Weight | 196.24 g/mol |
| Exact Mass | 196.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 2.02 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 2,6,6-trimethyl-4-oxo-2-cyclohexene-1-acetic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.8065 | 80.65% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.8506 | 85.06% |
| OATP2B1 inhibitior | - | 0.8496 | 84.96% |
| OATP1B1 inhibitior | + | 0.8863 | 88.63% |
| OATP1B3 inhibitior | + | 0.9566 | 95.66% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9165 | 91.65% |
| P-glycoprotein inhibitior | - | 0.9726 | 97.26% |
| P-glycoprotein substrate | - | 0.8628 | 86.28% |
| CYP3A4 substrate | - | 0.5646 | 56.46% |
| CYP2C9 substrate | - | 0.7627 | 76.27% |
| CYP2D6 substrate | - | 0.9143 | 91.43% |
| CYP3A4 inhibition | - | 0.7533 | 75.33% |
| CYP2C9 inhibition | - | 0.9073 | 90.73% |
| CYP2C19 inhibition | - | 0.9192 | 91.92% |
| CYP2D6 inhibition | - | 0.9345 | 93.45% |
| CYP1A2 inhibition | - | 0.9522 | 95.22% |
| CYP2C8 inhibition | - | 0.9524 | 95.24% |
| CYP inhibitory promiscuity | - | 0.9503 | 95.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6873 | 68.73% |
| Carcinogenicity (trinary) | Non-required | 0.6294 | 62.94% |
| Eye corrosion | - | 0.9778 | 97.78% |
| Eye irritation | + | 0.8135 | 81.35% |
| Skin irritation | + | 0.5664 | 56.64% |
| Skin corrosion | - | 0.9515 | 95.15% |
| Ames mutagenesis | - | 0.7754 | 77.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6140 | 61.40% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6355 | 63.55% |
| skin sensitisation | + | 0.8347 | 83.47% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6687 | 66.87% |
| Acute Oral Toxicity (c) | III | 0.7063 | 70.63% |
| Estrogen receptor binding | - | 0.9723 | 97.23% |
| Androgen receptor binding | - | 0.7830 | 78.30% |
| Thyroid receptor binding | - | 0.8998 | 89.98% |
| Glucocorticoid receptor binding | - | 0.9234 | 92.34% |
| Aromatase binding | - | 0.9396 | 93.96% |
| PPAR gamma | - | 0.7315 | 73.15% |
| Honey bee toxicity | - | 0.9827 | 98.27% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9881 | 98.81% |
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 | 94.03% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.33% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.56% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.24% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.40% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.06% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 70541071 |
| LOTUS | LTS0226681 |
| wikiData | Q105134887 |