4',6,7,8-Tetrahydroxyisoflavone
| Internal ID | 08c8ad12-c2d4-4f62-b5f6-2859b7de53ad |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones |
| IUPAC Name | 6,7,8-trihydroxy-3-(4-hydroxyphenyl)chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)10-6-21-15-9(12(10)18)5-11(17)13(19)14(15)20/h1-6,16-17,19-20H |
| InChI Key | CDRYROJFUGYDQH-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C15H10O6 |
| Molecular Weight | 286.24 g/mol |
| Exact Mass | 286.04773803 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.28 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| 4',6,7,8-Tetrahydroxyisoflavone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9071 | 90.71% |
| Caco-2 | + | 0.6768 | 67.68% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5892 | 58.92% |
| OATP2B1 inhibitior | - | 0.5420 | 54.20% |
| OATP1B1 inhibitior | + | 0.9109 | 91.09% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8589 | 85.89% |
| P-glycoprotein inhibitior | - | 0.9316 | 93.16% |
| P-glycoprotein substrate | - | 0.9610 | 96.10% |
| CYP3A4 substrate | - | 0.5259 | 52.59% |
| CYP2C9 substrate | - | 0.8321 | 83.21% |
| CYP2D6 substrate | - | 0.8118 | 81.18% |
| CYP3A4 inhibition | + | 0.6951 | 69.51% |
| CYP2C9 inhibition | - | 0.5823 | 58.23% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9287 | 92.87% |
| CYP1A2 inhibition | + | 0.9106 | 91.06% |
| CYP2C8 inhibition | + | 0.5924 | 59.24% |
| CYP inhibitory promiscuity | + | 0.5822 | 58.22% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6750 | 67.50% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | + | 0.9258 | 92.58% |
| Skin irritation | + | 0.5835 | 58.35% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8732 | 87.32% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6054 | 60.54% |
| skin sensitisation | - | 0.7447 | 74.47% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6323 | 63.23% |
| Acute Oral Toxicity (c) | II | 0.7348 | 73.48% |
| Estrogen receptor binding | + | 0.8688 | 86.88% |
| Androgen receptor binding | + | 0.9050 | 90.50% |
| Thyroid receptor binding | + | 0.7451 | 74.51% |
| Glucocorticoid receptor binding | + | 0.9087 | 90.87% |
| Aromatase binding | + | 0.8599 | 85.99% |
| PPAR gamma | + | 0.8723 | 87.23% |
| Honey bee toxicity | - | 0.9373 | 93.73% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9124 | 91.24% |
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 | 98.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.66% | 98.95% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 93.81% | 98.35% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.55% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.15% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.98% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 87.80% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.30% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.62% | 91.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.36% | 86.33% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.45% | 95.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.20% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.85% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 91482804 |
| LOTUS | LTS0025918 |
| wikiData | Q104955114 |