3',4',5,7-Tetrahydroxy-8-methoxyisoflavone
| Internal ID | da598c93-2632-4cc5-91bd-92cddaf6aff2 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones |
| IUPAC Name | 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H12O7/c1-22-15-12(20)5-11(19)13-14(21)8(6-23-16(13)15)7-2-3-9(17)10(18)4-7/h2-6,17-20H,1H3 |
| InChI Key | LOPIYUZMSJFIQA-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C16H12O7 |
| Molecular Weight | 316.26 g/mol |
| Exact Mass | 316.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.29 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| 58262-89-8 |
| 790ION7S08 |
| 5,7-Dihydroxy-3-(3,4-dihydroxyphenyl)-8-methoxy-4H-1-benzopyran-4-one |
| BRN 1400060 |
| UNII-790ION7S08 |
| SCHEMBL20524674 |
| DTXSID30206992 |
| 3-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-4H-1-benzopyran-4-one |
| 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(3,4-dihydroxyphenyl)-8-methoxy- |
| Q27891324 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9095 | 90.95% |
| Caco-2 | + | 0.7420 | 74.20% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6297 | 62.97% |
| OATP2B1 inhibitior | + | 0.5737 | 57.37% |
| OATP1B1 inhibitior | + | 0.9512 | 95.12% |
| OATP1B3 inhibitior | + | 0.9904 | 99.04% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7998 | 79.98% |
| P-glycoprotein inhibitior | - | 0.8471 | 84.71% |
| P-glycoprotein substrate | - | 0.9386 | 93.86% |
| CYP3A4 substrate | + | 0.5190 | 51.90% |
| CYP2C9 substrate | - | 0.6887 | 68.87% |
| CYP2D6 substrate | - | 0.8370 | 83.70% |
| CYP3A4 inhibition | + | 0.6330 | 63.30% |
| CYP2C9 inhibition | - | 0.7982 | 79.82% |
| CYP2C19 inhibition | - | 0.6361 | 63.61% |
| CYP2D6 inhibition | - | 0.8687 | 86.87% |
| CYP1A2 inhibition | + | 0.9091 | 90.91% |
| CYP2C8 inhibition | + | 0.5832 | 58.32% |
| CYP inhibitory promiscuity | + | 0.7089 | 70.89% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6208 | 62.08% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | + | 0.8887 | 88.87% |
| Skin irritation | - | 0.6006 | 60.06% |
| Skin corrosion | - | 0.9153 | 91.53% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6785 | 67.85% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.9054 | 90.54% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6773 | 67.73% |
| Acute Oral Toxicity (c) | III | 0.6309 | 63.09% |
| Estrogen receptor binding | + | 0.9080 | 90.80% |
| Androgen receptor binding | + | 0.8064 | 80.64% |
| Thyroid receptor binding | + | 0.7476 | 74.76% |
| Glucocorticoid receptor binding | + | 0.9053 | 90.53% |
| Aromatase binding | + | 0.6557 | 65.57% |
| PPAR gamma | + | 0.6993 | 69.93% |
| Honey bee toxicity | - | 0.8529 | 85.29% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8562 | 85.62% |
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 | 98.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.21% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.37% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.87% | 94.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 90.53% | 80.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.45% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.94% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 83.88% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.30% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.96% | 94.73% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.89% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 5493449 |
| LOTUS | LTS0101747 |
| wikiData | Q27891324 |