Daidzein-4'-(2-deoxy-alpha-L-fucopyranoside)
| Internal ID | a454b9b4-b37d-45d0-a2ef-a37bb293a084 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 3-[4-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxyphenyl]-7-hydroxychromen-4-one |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2=CC=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@H]([C@H](C[C@@H](O1)OC2=CC=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O)O)O |
| InChI | InChI=1S/C21H20O7/c1-11-20(24)17(23)9-19(27-11)28-14-5-2-12(3-6-14)16-10-26-18-8-13(22)4-7-15(18)21(16)25/h2-8,10-11,17,19-20,22-24H,9H2,1H3/t11-,17-,19-,20+/m0/s1 |
| InChI Key | YLQMKZXPOROVMQ-XTXNGSAOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O7 |
| Molecular Weight | 384.40 g/mol |
| Exact Mass | 384.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.40 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9321 | 93.21% |
| Caco-2 | - | 0.7447 | 74.47% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7792 | 77.92% |
| OATP2B1 inhibitior | - | 0.5758 | 57.58% |
| OATP1B1 inhibitior | + | 0.9285 | 92.85% |
| OATP1B3 inhibitior | + | 0.8300 | 83.00% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7583 | 75.83% |
| P-glycoprotein inhibitior | - | 0.5837 | 58.37% |
| P-glycoprotein substrate | - | 0.5947 | 59.47% |
| CYP3A4 substrate | + | 0.6597 | 65.97% |
| CYP2C9 substrate | - | 0.8314 | 83.14% |
| CYP2D6 substrate | - | 0.8286 | 82.86% |
| CYP3A4 inhibition | - | 0.9439 | 94.39% |
| CYP2C9 inhibition | - | 0.8682 | 86.82% |
| CYP2C19 inhibition | - | 0.8719 | 87.19% |
| CYP2D6 inhibition | - | 0.9601 | 96.01% |
| CYP1A2 inhibition | - | 0.7922 | 79.22% |
| CYP2C8 inhibition | - | 0.5589 | 55.89% |
| CYP inhibitory promiscuity | - | 0.9158 | 91.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5413 | 54.13% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9255 | 92.55% |
| Skin irritation | - | 0.7093 | 70.93% |
| Skin corrosion | - | 0.9458 | 94.58% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7557 | 75.57% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8794 | 87.94% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7019 | 70.19% |
| Acute Oral Toxicity (c) | III | 0.5305 | 53.05% |
| Estrogen receptor binding | + | 0.8517 | 85.17% |
| Androgen receptor binding | + | 0.8153 | 81.53% |
| Thyroid receptor binding | + | 0.6505 | 65.05% |
| Glucocorticoid receptor binding | + | 0.7878 | 78.78% |
| Aromatase binding | + | 0.6912 | 69.12% |
| PPAR gamma | + | 0.7981 | 79.81% |
| Honey bee toxicity | - | 0.7934 | 79.34% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8985 | 89.85% |
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 | 99.02% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.33% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.96% | 98.95% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 95.69% | 98.35% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.61% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.49% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.72% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.03% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.94% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.58% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.49% | 99.23% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 86.99% | 95.53% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.96% | 95.78% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.91% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.77% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.69% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.50% | 95.89% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.04% | 91.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.68% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.22% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.26% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.30% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682925 |
| LOTUS | LTS0253742 |
| wikiData | Q105350247 |