7-Hydroxy-3',5'-dihydroxyisoflavone
| Internal ID | 8ff03b67-08f7-4498-aedd-7e0296cb04e2 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones |
| IUPAC Name | 3-(3,5-dihydroxyphenyl)-7-hydroxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H10O5/c16-9-1-2-12-14(6-9)20-7-13(15(12)19)8-3-10(17)5-11(18)4-8/h1-7,16-18H |
| InChI Key | FQUUMQNYCLGCCK-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H10O5 |
| Molecular Weight | 270.24 g/mol |
| Exact Mass | 270.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| CHEMBL583795 |
| SCHEMBL13904607 |
| 7-hydroxy-3',5'-dihydroxyisoflavone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9677 | 96.77% |
| Caco-2 | + | 0.5360 | 53.60% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7606 | 76.06% |
| OATP2B1 inhibitior | - | 0.6659 | 66.59% |
| OATP1B1 inhibitior | + | 0.9372 | 93.72% |
| OATP1B3 inhibitior | - | 0.5698 | 56.98% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6610 | 66.10% |
| P-glycoprotein inhibitior | - | 0.8395 | 83.95% |
| P-glycoprotein substrate | - | 0.8953 | 89.53% |
| CYP3A4 substrate | - | 0.5188 | 51.88% |
| CYP2C9 substrate | - | 0.8209 | 82.09% |
| CYP2D6 substrate | - | 0.8000 | 80.00% |
| 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 | + | 0.4947 | 49.47% |
| CYP inhibitory promiscuity | + | 0.8009 | 80.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7003 | 70.03% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | + | 0.9439 | 94.39% |
| Skin irritation | + | 0.6236 | 62.36% |
| Skin corrosion | - | 0.9718 | 97.18% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9178 | 91.78% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| 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 | + | 0.6238 | 62.38% |
| Acute Oral Toxicity (c) | II | 0.5830 | 58.30% |
| Estrogen receptor binding | + | 0.9270 | 92.70% |
| Androgen receptor binding | + | 0.9127 | 91.27% |
| Thyroid receptor binding | + | 0.6271 | 62.71% |
| Glucocorticoid receptor binding | + | 0.9331 | 93.31% |
| Aromatase binding | + | 0.9349 | 93.49% |
| PPAR gamma | + | 0.8844 | 88.44% |
| Honey bee toxicity | - | 0.9061 | 90.61% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| 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 | 98.12% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.50% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.37% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.27% | 95.56% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 89.77% | 98.35% |
| CHEMBL3194 | P02766 | Transthyretin | 85.88% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.65% | 86.33% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 83.23% | 96.12% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.75% | 99.15% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.66% | 91.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.09% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25211269 |
| LOTUS | LTS0192838 |
| wikiData | Q77280121 |