Genistein(1-)
| Internal ID | 3126dfc7-2e7a-43a8-b37a-f3715e40c401 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones |
| IUPAC Name | 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-olate |
| SMILES (Canonical) | C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)[O-])O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)[O-])O)O |
| InChI | InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H/p-1 |
| InChI Key | TZBJGXHYKVUXJN-UHFFFAOYSA-M |
| Popularity | 6 references in papers |
| Molecular Formula | C15H9O5- |
| Molecular Weight | 269.23 g/mol |
| Exact Mass | 269.04499838 g/mol |
| Topological Polar Surface Area (TPSA) | 89.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 1.94 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEBI:74224 |
| 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-olate |
| Q27144533 |
| 5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-olate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9492 | 94.92% |
| Caco-2 | + | 0.9525 | 95.25% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8431 | 84.31% |
| OATP2B1 inhibitior | + | 0.5567 | 55.67% |
| OATP1B1 inhibitior | + | 0.9089 | 90.89% |
| OATP1B3 inhibitior | + | 0.9046 | 90.46% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6782 | 67.82% |
| P-glycoprotein inhibitior | - | 0.9165 | 91.65% |
| P-glycoprotein substrate | - | 0.9396 | 93.96% |
| CYP3A4 substrate | - | 0.5184 | 51.84% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8426 | 84.26% |
| CYP3A4 inhibition | - | 0.6727 | 67.27% |
| CYP2C9 inhibition | + | 0.9541 | 95.41% |
| CYP2C19 inhibition | + | 0.8548 | 85.48% |
| CYP2D6 inhibition | - | 0.9006 | 90.06% |
| CYP1A2 inhibition | + | 0.8747 | 87.47% |
| CYP2C8 inhibition | + | 0.6528 | 65.28% |
| CYP inhibitory promiscuity | + | 0.6036 | 60.36% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9613 | 96.13% |
| Carcinogenicity (trinary) | Non-required | 0.6103 | 61.03% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | + | 0.9759 | 97.59% |
| Skin irritation | + | 0.5908 | 59.08% |
| Skin corrosion | - | 0.9847 | 98.47% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8575 | 85.75% |
| Micronuclear | + | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6429 | 64.29% |
| skin sensitisation | - | 0.8961 | 89.61% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7187 | 71.87% |
| Acute Oral Toxicity (c) | II | 0.5281 | 52.81% |
| Estrogen receptor binding | + | 0.8920 | 89.20% |
| Androgen receptor binding | + | 0.9456 | 94.56% |
| Thyroid receptor binding | + | 0.8257 | 82.57% |
| Glucocorticoid receptor binding | + | 0.9275 | 92.75% |
| Aromatase binding | + | 0.8685 | 86.85% |
| PPAR gamma | + | 0.8951 | 89.51% |
| Honey bee toxicity | - | 0.8843 | 88.43% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9382 | 93.82% |
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 | 95.72% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.69% | 98.95% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 94.08% | 98.35% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.18% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.72% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.27% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.55% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.88% | 90.71% |
| CHEMBL3194 | P02766 | Transthyretin | 85.56% | 90.71% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.77% | 91.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.84% | 99.15% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.40% | 95.64% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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