6-Chloro-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
| Internal ID | f8cfe2a2-41bc-4e73-9649-1bc28b06e68f |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones |
| IUPAC Name | 6-chloro-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one |
| SMILES (Canonical) | C1=CC(=CC=C1C2=COC3=C(C2=O)C(=C(C(=C3)O)Cl)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C2=COC3=C(C2=O)C(=C(C(=C3)O)Cl)O)O |
| InChI | InChI=1S/C15H9ClO5/c16-13-10(18)5-11-12(15(13)20)14(19)9(6-21-11)7-1-3-8(17)4-2-7/h1-6,17-18,20H |
| InChI Key | SYRXHMXKMCEVOP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H9ClO5 |
| Molecular Weight | 304.68 g/mol |
| Exact Mass | 304.0138511 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.23 |
| 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 | + | 0.8952 | 89.52% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5988 | 59.88% |
| OATP2B1 inhibitior | - | 0.5646 | 56.46% |
| OATP1B1 inhibitior | + | 0.9363 | 93.63% |
| OATP1B3 inhibitior | - | 0.3409 | 34.09% |
| MATE1 inhibitior | - | 0.5000 | 50.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4573 | 45.73% |
| P-glycoprotein inhibitior | - | 0.8790 | 87.90% |
| P-glycoprotein substrate | - | 0.9557 | 95.57% |
| CYP3A4 substrate | + | 0.5506 | 55.06% |
| 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 | + | 0.7326 | 73.26% |
| 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 | + | 0.8582 | 85.82% |
| Skin irritation | + | 0.5438 | 54.38% |
| Skin corrosion | - | 0.9578 | 95.78% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8302 | 83.02% |
| Micronuclear | + | 0.8448 | 84.48% |
| Hepatotoxicity | + | 0.6929 | 69.29% |
| skin sensitisation | - | 0.7723 | 77.23% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5262 | 52.62% |
| Acute Oral Toxicity (c) | II | 0.4717 | 47.17% |
| Estrogen receptor binding | + | 0.9507 | 95.07% |
| Androgen receptor binding | + | 0.9367 | 93.67% |
| Thyroid receptor binding | + | 0.7856 | 78.56% |
| Glucocorticoid receptor binding | + | 0.9395 | 93.95% |
| Aromatase binding | + | 0.8755 | 87.55% |
| PPAR gamma | + | 0.9482 | 94.82% |
| Honey bee toxicity | - | 0.8793 | 87.93% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6247 | 62.47% |
| 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 | 98.52% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.81% | 98.95% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 93.87% | 98.35% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.13% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.43% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 91.82% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.52% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.78% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.74% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.02% | 86.92% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.91% | 95.78% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.91% | 90.71% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.35% | 95.64% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 85.17% | 93.24% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.07% | 91.71% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 84.86% | 91.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.66% | 94.45% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.67% | 93.10% |
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