7-O-methyl-8-chlorogenistein
| Internal ID | e35a11d9-8b51-40c2-bce5-db1a3e342c14 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 7-O-methylated isoflavonoids > 7-O-methylisoflavones |
| IUPAC Name | 8-chloro-5-hydroxy-3-(4-hydroxyphenyl)-7-methoxychromen-4-one |
| SMILES (Canonical) | COC1=C(C2=C(C(=C1)O)C(=O)C(=CO2)C3=CC=C(C=C3)O)Cl |
| SMILES (Isomeric) | COC1=C(C2=C(C(=C1)O)C(=O)C(=CO2)C3=CC=C(C=C3)O)Cl |
| InChI | InChI=1S/C16H11ClO5/c1-21-12-6-11(19)13-15(20)10(7-22-16(13)14(12)17)8-2-4-9(18)5-3-8/h2-7,18-19H,1H3 |
| InChI Key | FLTULSFWLIRRSK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H11ClO5 |
| Molecular Weight | 318.71 g/mol |
| Exact Mass | 318.0295011 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 8-chloro-5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-chromen-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | + | 0.8769 | 87.69% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6835 | 68.35% |
| OATP2B1 inhibitior | - | 0.5794 | 57.94% |
| OATP1B1 inhibitior | + | 0.9295 | 92.95% |
| OATP1B3 inhibitior | + | 0.9673 | 96.73% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6584 | 65.84% |
| P-glycoprotein inhibitior | - | 0.6576 | 65.76% |
| P-glycoprotein substrate | - | 0.9209 | 92.09% |
| CYP3A4 substrate | + | 0.5930 | 59.30% |
| CYP2C9 substrate | - | 0.6296 | 62.96% |
| CYP2D6 substrate | - | 0.8391 | 83.91% |
| CYP3A4 inhibition | - | 0.5089 | 50.89% |
| CYP2C9 inhibition | + | 0.9208 | 92.08% |
| CYP2C19 inhibition | + | 0.9043 | 90.43% |
| CYP2D6 inhibition | - | 0.7095 | 70.95% |
| CYP1A2 inhibition | + | 0.7231 | 72.31% |
| CYP2C8 inhibition | + | 0.7882 | 78.82% |
| CYP inhibitory promiscuity | + | 0.8545 | 85.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7911 | 79.11% |
| Carcinogenicity (trinary) | Danger | 0.4413 | 44.13% |
| Eye corrosion | - | 0.9745 | 97.45% |
| Eye irritation | + | 0.6465 | 64.65% |
| Skin irritation | - | 0.6436 | 64.36% |
| Skin corrosion | - | 0.9562 | 95.62% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8078 | 80.78% |
| Micronuclear | + | 0.7948 | 79.48% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.9304 | 93.04% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.7792 | 77.92% |
| Acute Oral Toxicity (c) | III | 0.4578 | 45.78% |
| Estrogen receptor binding | + | 0.8784 | 87.84% |
| Androgen receptor binding | + | 0.9121 | 91.21% |
| Thyroid receptor binding | + | 0.6885 | 68.85% |
| Glucocorticoid receptor binding | + | 0.7709 | 77.09% |
| Aromatase binding | + | 0.8162 | 81.62% |
| PPAR gamma | + | 0.9048 | 90.48% |
| Honey bee toxicity | - | 0.8763 | 87.63% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5498 | 54.98% |
| Fish aquatic toxicity | + | 0.9671 | 96.71% |
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 | 97.78% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.67% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.09% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 93.87% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.12% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.92% | 86.92% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 92.49% | 98.35% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 91.98% | 95.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.49% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.76% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.44% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.55% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.27% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.26% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.09% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.19% | 99.17% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.94% | 95.53% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71583009 |
| LOTUS | LTS0226226 |
| wikiData | Q77572495 |