5-Chloro-4,6-dihydroxy-3-(3-hydroxy-3-methylbut-1-enyl)-6-methylcyclohex-2-en-1-one
| Internal ID | 91f8c4ee-51db-4c05-b4e4-b5cf37b21fe5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 5-chloro-4,6-dihydroxy-3-(3-hydroxy-3-methylbut-1-enyl)-6-methylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H17ClO4/c1-11(2,16)5-4-7-6-8(14)12(3,17)10(13)9(7)15/h4-6,9-10,15-17H,1-3H3 |
| InChI Key | BEHCJZAKUQKRSB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H17ClO4 |
| Molecular Weight | 260.71 g/mol |
| Exact Mass | 260.0815367 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 0.54 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9697 | 96.97% |
| Caco-2 | - | 0.6263 | 62.63% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8353 | 83.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8809 | 88.09% |
| OATP1B3 inhibitior | + | 0.9504 | 95.04% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9030 | 90.30% |
| P-glycoprotein inhibitior | - | 0.9330 | 93.30% |
| P-glycoprotein substrate | - | 0.9047 | 90.47% |
| CYP3A4 substrate | + | 0.5589 | 55.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8795 | 87.95% |
| CYP3A4 inhibition | - | 0.8759 | 87.59% |
| CYP2C9 inhibition | - | 0.6558 | 65.58% |
| CYP2C19 inhibition | - | 0.6947 | 69.47% |
| CYP2D6 inhibition | - | 0.8830 | 88.30% |
| CYP1A2 inhibition | - | 0.8555 | 85.55% |
| CYP2C8 inhibition | - | 0.8578 | 85.78% |
| CYP inhibitory promiscuity | - | 0.6567 | 65.67% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.7432 | 74.32% |
| Carcinogenicity (trinary) | Non-required | 0.4371 | 43.71% |
| Eye corrosion | - | 0.9754 | 97.54% |
| Eye irritation | - | 0.8835 | 88.35% |
| Skin irritation | + | 0.4920 | 49.20% |
| Skin corrosion | - | 0.8540 | 85.40% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7186 | 71.86% |
| Micronuclear | - | 0.6141 | 61.41% |
| Hepatotoxicity | + | 0.6001 | 60.01% |
| skin sensitisation | + | 0.6020 | 60.20% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.7420 | 74.20% |
| Acute Oral Toxicity (c) | III | 0.6451 | 64.51% |
| Estrogen receptor binding | - | 0.5740 | 57.40% |
| Androgen receptor binding | - | 0.6801 | 68.01% |
| Thyroid receptor binding | + | 0.7151 | 71.51% |
| Glucocorticoid receptor binding | + | 0.6188 | 61.88% |
| Aromatase binding | - | 0.7327 | 73.27% |
| PPAR gamma | + | 0.5263 | 52.63% |
| Honey bee toxicity | - | 0.7482 | 74.82% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9630 | 96.30% |
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 | 94.70% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.34% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.18% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.65% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.19% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.33% | 86.33% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.72% | 85.94% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.66% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162903596 |
| LOTUS | LTS0145101 |
| wikiData | Q103816677 |