(3,5-Dichloro-2,4,6-trihydroxyphenyl)hexan-1-one
| Internal ID | 10661d3e-2ef2-4f51-89fe-c966981a90ac |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-(3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14Cl2O4/c1-2-3-4-5-6(15)7-10(16)8(13)12(18)9(14)11(7)17/h16-18H,2-5H2,1H3 |
| InChI Key | WLWLDMLTAFSEDI-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C12H14Cl2O4 |
| Molecular Weight | 293.14 g/mol |
| Exact Mass | 292.0269143 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.87 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| 118222-71-2 |
| 1-(3,5-dichloro-2,4,6-trihydroxyphenyl)-1-hexanone |
| dichloro-THPH |
| 3,5-dichloro-THPH |
| Cl2-THPH |
| 1-(3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one |
| CHEMBL3594284 |
| CHEBI:90396 |
| DTXSID601228859 |
| Q27162509 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9763 | 97.63% |
| Caco-2 | + | 0.7077 | 70.77% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8759 | 87.59% |
| OATP2B1 inhibitior | - | 0.8492 | 84.92% |
| OATP1B1 inhibitior | + | 0.7225 | 72.25% |
| OATP1B3 inhibitior | + | 0.9429 | 94.29% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9213 | 92.13% |
| P-glycoprotein inhibitior | - | 0.9010 | 90.10% |
| P-glycoprotein substrate | - | 0.8976 | 89.76% |
| CYP3A4 substrate | - | 0.5864 | 58.64% |
| CYP2C9 substrate | - | 0.8123 | 81.23% |
| CYP2D6 substrate | - | 0.8233 | 82.33% |
| CYP3A4 inhibition | + | 0.6686 | 66.86% |
| CYP2C9 inhibition | + | 0.6282 | 62.82% |
| CYP2C19 inhibition | + | 0.5551 | 55.51% |
| CYP2D6 inhibition | - | 0.7241 | 72.41% |
| CYP1A2 inhibition | + | 0.6566 | 65.66% |
| CYP2C8 inhibition | - | 0.7992 | 79.92% |
| CYP inhibitory promiscuity | + | 0.6689 | 66.89% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6747 | 67.47% |
| Carcinogenicity (trinary) | Non-required | 0.6855 | 68.55% |
| Eye corrosion | - | 0.9544 | 95.44% |
| Eye irritation | + | 0.8716 | 87.16% |
| Skin irritation | + | 0.5136 | 51.36% |
| Skin corrosion | - | 0.7382 | 73.82% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5265 | 52.65% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.7450 | 74.50% |
| skin sensitisation | + | 0.5632 | 56.32% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4832 | 48.32% |
| Acute Oral Toxicity (c) | III | 0.5561 | 55.61% |
| Estrogen receptor binding | + | 0.8879 | 88.79% |
| Androgen receptor binding | - | 0.5586 | 55.86% |
| Thyroid receptor binding | - | 0.5226 | 52.26% |
| Glucocorticoid receptor binding | + | 0.9018 | 90.18% |
| Aromatase binding | - | 0.5264 | 52.64% |
| PPAR gamma | + | 0.8467 | 84.67% |
| Honey bee toxicity | - | 0.9964 | 99.64% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5898 | 58.98% |
| Fish aquatic toxicity | + | 0.9945 | 99.45% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.74% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.25% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.79% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.88% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.68% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.97% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.82% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.89% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.30% | 89.63% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.42% | 95.17% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.36% | 95.62% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.97% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.74% | 85.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 49803603 |
| LOTUS | LTS0245504 |
| wikiData | Q27162509 |