3',8-Dichlorogenistein
| Internal ID | f57a67ff-796b-4de6-b3d5-609f6bd35e46 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones |
| IUPAC Name | 8-chloro-3-(3-chloro-4-hydroxyphenyl)-5,7-dihydroxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H8Cl2O5/c16-8-3-6(1-2-9(8)18)7-5-22-15-12(14(7)21)10(19)4-11(20)13(15)17/h1-5,18-20H |
| InChI Key | DMNUOBBERBKDJU-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H8Cl2O5 |
| Molecular Weight | 339.10 g/mol |
| Exact Mass | 337.9748787 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9749 | 97.49% |
| Caco-2 | + | 0.6732 | 67.32% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5988 | 59.88% |
| OATP2B1 inhibitior | - | 0.5592 | 55.92% |
| OATP1B1 inhibitior | + | 0.9250 | 92.50% |
| OATP1B3 inhibitior | - | 0.3409 | 34.09% |
| MATE1 inhibitior | - | 0.5000 | 50.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7074 | 70.74% |
| P-glycoprotein inhibitior | - | 0.8983 | 89.83% |
| P-glycoprotein substrate | - | 0.9435 | 94.35% |
| CYP3A4 substrate | + | 0.5091 | 50.91% |
| CYP2C9 substrate | - | 0.6218 | 62.18% |
| CYP2D6 substrate | - | 0.8567 | 85.67% |
| CYP3A4 inhibition | + | 0.8217 | 82.17% |
| CYP2C9 inhibition | + | 0.8602 | 86.02% |
| CYP2C19 inhibition | + | 0.5576 | 55.76% |
| CYP2D6 inhibition | - | 0.8347 | 83.47% |
| CYP1A2 inhibition | + | 0.7912 | 79.12% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.8329 | 83.29% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7880 | 78.80% |
| Carcinogenicity (trinary) | Non-required | 0.5684 | 56.84% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | + | 0.7635 | 76.35% |
| Skin irritation | + | 0.5438 | 54.38% |
| Skin corrosion | - | 0.9578 | 95.78% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7982 | 79.82% |
| Micronuclear | + | 0.8448 | 84.48% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.7723 | 77.23% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6411 | 64.11% |
| Acute Oral Toxicity (c) | II | 0.4717 | 47.17% |
| Estrogen receptor binding | + | 0.9269 | 92.69% |
| Androgen receptor binding | + | 0.8961 | 89.61% |
| Thyroid receptor binding | + | 0.7545 | 75.45% |
| Glucocorticoid receptor binding | + | 0.9569 | 95.69% |
| Aromatase binding | + | 0.7692 | 76.92% |
| PPAR gamma | + | 0.9467 | 94.67% |
| Honey bee toxicity | - | 0.8802 | 88.02% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7047 | 70.47% |
| Fish aquatic toxicity | + | 0.9750 | 97.50% |
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 | 98.36% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.27% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.12% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 91.80% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.64% | 94.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 91.22% | 96.12% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.61% | 94.73% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 87.72% | 98.35% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.69% | 95.78% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.80% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.54% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.06% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.89% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.31% | 90.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.83% | 92.29% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.65% | 100.00% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 82.33% | 95.53% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 81.43% | 95.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.55% | 90.71% |
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 | 46181389 |
| LOTUS | LTS0175872 |
| wikiData | Q77281076 |