Daidzein 7-O-alpha-4'-anhydro-4',5'-didehydroglucuronide
| Internal ID | 5f49316c-8eb7-4dca-9dea-4f23c54873d6 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones |
| IUPAC Name | (2S,3R,4S)-3,4-dihydroxy-2-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H16O9/c22-11-3-1-10(2-4-11)14-9-28-16-7-12(5-6-13(16)18(14)24)29-21-19(25)15(23)8-17(30-21)20(26)27/h1-9,15,19,21-23,25H,(H,26,27)/t15-,19+,21-/m0/s1 |
| InChI Key | XDIWRWQSZCWABS-DLVCFXQMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H16O9 |
| Molecular Weight | 412.30 g/mol |
| Exact Mass | 412.07943208 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.59 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| (2S,3R,4S)-3,4-dihydroxy-2-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylic acid |
| (2S,3R,4S)-3,4-dihydroxy-2-(3-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid |
| RefChem:130756 |
| CHEBI:212824 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9305 | 93.05% |
| Caco-2 | - | 0.9272 | 92.72% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7597 | 75.97% |
| OATP2B1 inhibitior | + | 0.5823 | 58.23% |
| OATP1B1 inhibitior | + | 0.9268 | 92.68% |
| OATP1B3 inhibitior | + | 0.9802 | 98.02% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6564 | 65.64% |
| P-glycoprotein inhibitior | - | 0.5404 | 54.04% |
| P-glycoprotein substrate | - | 0.8101 | 81.01% |
| CYP3A4 substrate | + | 0.6298 | 62.98% |
| CYP2C9 substrate | - | 0.8111 | 81.11% |
| CYP2D6 substrate | - | 0.8793 | 87.93% |
| CYP3A4 inhibition | - | 0.8219 | 82.19% |
| CYP2C9 inhibition | + | 0.8033 | 80.33% |
| CYP2C19 inhibition | + | 0.6152 | 61.52% |
| CYP2D6 inhibition | - | 0.9447 | 94.47% |
| CYP1A2 inhibition | - | 0.8027 | 80.27% |
| CYP2C8 inhibition | + | 0.7486 | 74.86% |
| CYP inhibitory promiscuity | - | 0.5928 | 59.28% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5543 | 55.43% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.7729 | 77.29% |
| Skin irritation | - | 0.6268 | 62.68% |
| Skin corrosion | - | 0.9543 | 95.43% |
| Ames mutagenesis | - | 0.7123 | 71.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6947 | 69.47% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5466 | 54.66% |
| skin sensitisation | - | 0.8032 | 80.32% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4704 | 47.04% |
| Acute Oral Toxicity (c) | II | 0.4813 | 48.13% |
| Estrogen receptor binding | + | 0.6647 | 66.47% |
| Androgen receptor binding | + | 0.8278 | 82.78% |
| Thyroid receptor binding | - | 0.4905 | 49.05% |
| Glucocorticoid receptor binding | + | 0.7614 | 76.14% |
| Aromatase binding | - | 0.5598 | 55.98% |
| PPAR gamma | + | 0.7415 | 74.15% |
| Honey bee toxicity | - | 0.7676 | 76.76% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 | 98.56% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.88% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.50% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.99% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.92% | 99.17% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 91.84% | 95.71% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.52% | 91.71% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 90.00% | 95.78% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 89.23% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.07% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 88.96% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.22% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.13% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.16% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.52% | 94.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.69% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.23% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.12% | 95.89% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.55% | 94.97% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.47% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.21% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139587160 |
| LOTUS | LTS0012278 |
| wikiData | Q77559420 |