7-O-alpha-D-arabinofuranosyl daidzein
| Internal ID | 42e74848-7597-4f00-b96f-2e89b808ecb4 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H18O8/c21-8-16-18(24)19(25)20(28-16)27-12-5-6-13-15(7-12)26-9-14(17(13)23)10-1-3-11(22)4-2-10/h1-7,9,16,18-22,24-25H,8H2/t16-,18-,19+,20+/m1/s1 |
| InChI Key | MSQFDKZOYDQJAV-LMCOJAPRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H18O8 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.98 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| 7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one |
| 7-((2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy-3-(4-hydroxyphenyl)chromen-4-one |
| RefChem:106450 |
| CHEBI:210992 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6381 | 63.81% |
| Caco-2 | - | 0.8902 | 89.02% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6970 | 69.70% |
| OATP2B1 inhibitior | + | 0.5718 | 57.18% |
| OATP1B1 inhibitior | + | 0.9444 | 94.44% |
| OATP1B3 inhibitior | + | 0.9316 | 93.16% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.4905 | 49.05% |
| P-glycoprotein inhibitior | - | 0.7046 | 70.46% |
| P-glycoprotein substrate | - | 0.9375 | 93.75% |
| CYP3A4 substrate | + | 0.6196 | 61.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8415 | 84.15% |
| CYP3A4 inhibition | - | 0.8405 | 84.05% |
| CYP2C9 inhibition | - | 0.8756 | 87.56% |
| CYP2C19 inhibition | - | 0.8539 | 85.39% |
| CYP2D6 inhibition | - | 0.9116 | 91.16% |
| CYP1A2 inhibition | - | 0.8603 | 86.03% |
| CYP2C8 inhibition | + | 0.6374 | 63.74% |
| CYP inhibitory promiscuity | - | 0.5982 | 59.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6322 | 63.22% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.8588 | 85.88% |
| Skin irritation | - | 0.8025 | 80.25% |
| Skin corrosion | - | 0.9617 | 96.17% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6655 | 66.55% |
| Micronuclear | + | 0.6833 | 68.33% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8866 | 88.66% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4675 | 46.75% |
| Acute Oral Toxicity (c) | III | 0.5186 | 51.86% |
| Estrogen receptor binding | + | 0.7071 | 70.71% |
| Androgen receptor binding | + | 0.7860 | 78.60% |
| Thyroid receptor binding | + | 0.5425 | 54.25% |
| Glucocorticoid receptor binding | + | 0.6838 | 68.38% |
| Aromatase binding | + | 0.6604 | 66.04% |
| PPAR gamma | + | 0.8325 | 83.25% |
| Honey bee toxicity | - | 0.7577 | 75.77% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5450 | 54.50% |
| Fish aquatic toxicity | + | 0.8655 | 86.55% |
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 | 99.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.42% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.21% | 89.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 93.37% | 98.35% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.20% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.02% | 86.92% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.48% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.97% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.28% | 97.09% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 89.93% | 95.78% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.81% | 91.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.09% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.87% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.84% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.80% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.29% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.26% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.43% | 96.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.76% | 97.28% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.69% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.02% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683393 |
| LOTUS | LTS0252402 |
| wikiData | Q105171343 |