5,5-Dichloro-1-(3,5-dimethoxyphenyl)-1,4-dihydroxypentan-2-one
| Internal ID | 1ef7817b-e01c-4835-a983-ae4e66a297b0 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes |
| IUPAC Name | 5,5-dichloro-1-(3,5-dimethoxyphenyl)-1,4-dihydroxypentan-2-one |
| SMILES (Canonical) | COC1=CC(=CC(=C1)C(C(=O)CC(C(Cl)Cl)O)O)OC |
| SMILES (Isomeric) | COC1=CC(=CC(=C1)C(C(=O)CC(C(Cl)Cl)O)O)OC |
| InChI | InChI=1S/C13H16Cl2O5/c1-19-8-3-7(4-9(5-8)20-2)12(18)10(16)6-11(17)13(14)15/h3-5,11-13,17-18H,6H2,1-2H3 |
| InChI Key | SADWGZGCUXQBAY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H16Cl2O5 |
| Molecular Weight | 323.17 g/mol |
| Exact Mass | 322.0374790 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| RefChem:101027 |
| CHEBI:208801 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | - | 0.6417 | 64.17% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8359 | 83.59% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.9263 | 92.63% |
| OATP1B3 inhibitior | + | 0.9244 | 92.44% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6967 | 69.67% |
| P-glycoprotein inhibitior | - | 0.8808 | 88.08% |
| P-glycoprotein substrate | - | 0.8957 | 89.57% |
| CYP3A4 substrate | - | 0.5846 | 58.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3836 | 38.36% |
| CYP3A4 inhibition | - | 0.8454 | 84.54% |
| CYP2C9 inhibition | - | 0.9528 | 95.28% |
| CYP2C19 inhibition | - | 0.6472 | 64.72% |
| CYP2D6 inhibition | - | 0.8623 | 86.23% |
| CYP1A2 inhibition | - | 0.8022 | 80.22% |
| CYP2C8 inhibition | - | 0.9331 | 93.31% |
| CYP inhibitory promiscuity | - | 0.8461 | 84.61% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6690 | 66.90% |
| Carcinogenicity (trinary) | Non-required | 0.6879 | 68.79% |
| Eye corrosion | - | 0.8894 | 88.94% |
| Eye irritation | - | 0.7863 | 78.63% |
| Skin irritation | - | 0.5274 | 52.74% |
| Skin corrosion | - | 0.7054 | 70.54% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8668 | 86.68% |
| Micronuclear | - | 0.5437 | 54.37% |
| Hepatotoxicity | - | 0.5556 | 55.56% |
| skin sensitisation | - | 0.6304 | 63.04% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6834 | 68.34% |
| Acute Oral Toxicity (c) | III | 0.7270 | 72.70% |
| Estrogen receptor binding | + | 0.7114 | 71.14% |
| Androgen receptor binding | - | 0.5130 | 51.30% |
| Thyroid receptor binding | + | 0.6612 | 66.12% |
| Glucocorticoid receptor binding | + | 0.7256 | 72.56% |
| Aromatase binding | - | 0.5271 | 52.71% |
| PPAR gamma | + | 0.6303 | 63.03% |
| Honey bee toxicity | - | 0.9037 | 90.37% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.6481 | 64.81% |
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 | 97.94% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.89% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.56% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.71% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.84% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.56% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.10% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.26% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.00% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.05% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.95% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.72% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.59% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.51% | 96.00% |
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| PubChem | 146683050 |
| LOTUS | LTS0105374 |
| wikiData | Q105248796 |