6-Chloro-4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one
| Internal ID | 8c8a83f7-3097-46f3-9f6b-3d4e3d2c59f4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 6-chloro-4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H11ClO4/c1-8(12)6(9)4(10)3-5(13-2)7(8)11/h3,6-7,11-12H,1-2H3 |
| InChI Key | XUZGFXBHALEMTN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H11ClO4 |
| Molecular Weight | 206.62 g/mol |
| Exact Mass | 206.0345865 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.18 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9677 | 96.77% |
| Caco-2 | + | 0.5305 | 53.05% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8626 | 86.26% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9066 | 90.66% |
| OATP1B3 inhibitior | + | 0.9594 | 95.94% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8640 | 86.40% |
| P-glycoprotein inhibitior | - | 0.9368 | 93.68% |
| P-glycoprotein substrate | - | 0.9334 | 93.34% |
| CYP3A4 substrate | + | 0.5261 | 52.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8692 | 86.92% |
| CYP3A4 inhibition | - | 0.9065 | 90.65% |
| CYP2C9 inhibition | - | 0.8743 | 87.43% |
| CYP2C19 inhibition | - | 0.6828 | 68.28% |
| CYP2D6 inhibition | - | 0.8815 | 88.15% |
| CYP1A2 inhibition | - | 0.8355 | 83.55% |
| CYP2C8 inhibition | - | 0.9439 | 94.39% |
| CYP inhibitory promiscuity | - | 0.8592 | 85.92% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6848 | 68.48% |
| Carcinogenicity (trinary) | Non-required | 0.4328 | 43.28% |
| Eye corrosion | - | 0.9565 | 95.65% |
| Eye irritation | - | 0.7202 | 72.02% |
| Skin irritation | - | 0.5382 | 53.82% |
| Skin corrosion | - | 0.8791 | 87.91% |
| Ames mutagenesis | - | 0.6924 | 69.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7725 | 77.25% |
| Micronuclear | - | 0.5241 | 52.41% |
| Hepatotoxicity | + | 0.7110 | 71.10% |
| skin sensitisation | - | 0.5356 | 53.56% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7630 | 76.30% |
| Acute Oral Toxicity (c) | III | 0.6169 | 61.69% |
| Estrogen receptor binding | - | 0.5216 | 52.16% |
| Androgen receptor binding | - | 0.5541 | 55.41% |
| Thyroid receptor binding | - | 0.5122 | 51.22% |
| Glucocorticoid receptor binding | - | 0.5684 | 56.84% |
| Aromatase binding | - | 0.8608 | 86.08% |
| PPAR gamma | + | 0.6072 | 60.72% |
| Honey bee toxicity | - | 0.7420 | 74.20% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9234 | 92.34% |
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 | 97.49% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.71% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.84% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.42% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.73% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.31% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.01% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162820114 |
| LOTUS | LTS0047507 |
| wikiData | Q104201374 |