5,7-Dihydroxy-3',5'-Dihydroxyisoflavone
| Internal ID | 848c0926-bb4f-443b-b439-f36f5df40914 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones |
| IUPAC Name | 3-(3,5-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H10O6/c16-8-1-7(2-9(17)3-8)11-6-21-13-5-10(18)4-12(19)14(13)15(11)20/h1-6,16-19H |
| InChI Key | XCLBJTYTTUIYQL-UHFFFAOYSA-N |
| Popularity | 2 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 | 2.30 |
| Atomic LogP (AlogP) | 2.28 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| SCHEMBL17867031 |
| 5,7-dihydroxy-3',5'-dihydroxyisoflavone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9677 | 96.77% |
| Caco-2 | - | 0.5860 | 58.60% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7606 | 76.06% |
| OATP2B1 inhibitior | - | 0.6404 | 64.04% |
| OATP1B1 inhibitior | + | 0.9465 | 94.65% |
| OATP1B3 inhibitior | - | 0.5698 | 56.98% |
| MATE1 inhibitior | + | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8308 | 83.08% |
| P-glycoprotein inhibitior | - | 0.8906 | 89.06% |
| P-glycoprotein substrate | - | 0.9488 | 94.88% |
| CYP3A4 substrate | - | 0.5397 | 53.97% |
| CYP2C9 substrate | - | 0.6443 | 64.43% |
| CYP2D6 substrate | - | 0.8503 | 85.03% |
| CYP3A4 inhibition | + | 0.7960 | 79.60% |
| CYP2C9 inhibition | + | 0.8949 | 89.49% |
| CYP2C19 inhibition | + | 0.8881 | 88.81% |
| CYP2D6 inhibition | - | 0.9232 | 92.32% |
| CYP1A2 inhibition | + | 0.9254 | 92.54% |
| CYP2C8 inhibition | + | 0.4503 | 45.03% |
| CYP inhibitory promiscuity | + | 0.8009 | 80.09% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7003 | 70.03% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | + | 0.9708 | 97.08% |
| Skin irritation | + | 0.6236 | 62.36% |
| Skin corrosion | - | 0.9718 | 97.18% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9038 | 90.38% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8396 | 83.96% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6982 | 69.82% |
| Acute Oral Toxicity (c) | II | 0.5830 | 58.30% |
| Estrogen receptor binding | + | 0.7650 | 76.50% |
| Androgen receptor binding | + | 0.7714 | 77.14% |
| Thyroid receptor binding | + | 0.7118 | 71.18% |
| Glucocorticoid receptor binding | + | 0.8844 | 88.44% |
| Aromatase binding | + | 0.7816 | 78.16% |
| PPAR gamma | + | 0.8910 | 89.10% |
| Honey bee toxicity | - | 0.8921 | 89.21% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9214 | 92.14% |
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 | 97.21% | 91.11% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 95.86% | 96.12% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.56% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.46% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 90.35% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.56% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.08% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.28% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.03% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.41% | 90.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.77% | 93.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.72% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.60% | 90.71% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.45% | 95.64% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46879752 |
| LOTUS | LTS0069763 |
| wikiData | Q77511948 |