Daidzein G2
| Internal ID | d4a6611d-d4cb-405b-b495-59b242682a5e |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 7-[(3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)OC)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H](C(O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)OC)O)O |
| InChI | InChI=1S/C23H24O9/c1-11-19(25)21(27)22(29-3)23(31-11)32-18-9-16-14(8-17(18)28-2)20(26)15(10-30-16)12-4-6-13(24)7-5-12/h4-11,19,21-25,27H,1-3H3/t11-,19-,21+,22+,23?/m0/s1 |
| InChI Key | MKQKRADRKSIEPI-PJYZXVBCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H24O9 |
| Molecular Weight | 444.40 g/mol |
| Exact Mass | 444.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8898 | 88.98% |
| Caco-2 | - | 0.5916 | 59.16% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7768 | 77.68% |
| OATP2B1 inhibitior | - | 0.8466 | 84.66% |
| OATP1B1 inhibitior | + | 0.9041 | 90.41% |
| OATP1B3 inhibitior | + | 0.9041 | 90.41% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9212 | 92.12% |
| P-glycoprotein inhibitior | + | 0.6323 | 63.23% |
| P-glycoprotein substrate | - | 0.5274 | 52.74% |
| CYP3A4 substrate | + | 0.6513 | 65.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8360 | 83.60% |
| CYP3A4 inhibition | - | 0.9085 | 90.85% |
| CYP2C9 inhibition | - | 0.9543 | 95.43% |
| CYP2C19 inhibition | - | 0.8612 | 86.12% |
| CYP2D6 inhibition | - | 0.9357 | 93.57% |
| CYP1A2 inhibition | - | 0.7527 | 75.27% |
| CYP2C8 inhibition | + | 0.6747 | 67.47% |
| CYP inhibitory promiscuity | - | 0.6871 | 68.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5258 | 52.58% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9161 | 91.61% |
| Skin irritation | - | 0.7431 | 74.31% |
| Skin corrosion | - | 0.9685 | 96.85% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6561 | 65.61% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.9415 | 94.15% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8488 | 84.88% |
| Acute Oral Toxicity (c) | II | 0.5116 | 51.16% |
| Estrogen receptor binding | + | 0.7903 | 79.03% |
| Androgen receptor binding | + | 0.7460 | 74.60% |
| Thyroid receptor binding | + | 0.6780 | 67.80% |
| Glucocorticoid receptor binding | + | 0.7762 | 77.62% |
| Aromatase binding | + | 0.5609 | 56.09% |
| PPAR gamma | + | 0.7613 | 76.13% |
| Honey bee toxicity | - | 0.7909 | 79.09% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5551 | 55.51% |
| Fish aquatic toxicity | + | 0.9368 | 93.68% |
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 | 98.60% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.05% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.02% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.57% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.99% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.25% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.67% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.61% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.51% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.15% | 96.09% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 88.09% | 95.78% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.24% | 96.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.78% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.41% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.15% | 99.23% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.62% | 97.36% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.73% | 95.53% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.61% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.81% | 85.14% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.56% | 97.31% |
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 | 139586195 |
| LOTUS | LTS0005036 |
| wikiData | Q77501083 |