Daidzein 7-alpha-L-rhamnoside
| Internal ID | 9d86b36d-9cc0-49f2-9439-2c290b79c278 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 3-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20O8/c1-10-17(23)19(25)20(26)21(28-10)29-13-6-7-14-16(8-13)27-9-15(18(14)24)11-2-4-12(22)5-3-11/h2-10,17,19-23,25-26H,1H3/t10-,17-,19+,20+,21-/m0/s1 |
| InChI Key | SZMVUVJWZJONPP-KIPYVINTSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C21H20O8 |
| Molecular Weight | 400.40 g/mol |
| Exact Mass | 400.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.37 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| 3-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| 3-(4-hydroxyphenyl)-7-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one |
| RefChem:130755 |
| MEGxp0_000636 |
| CHEMBL4096616 |
| ACon1_000983 |
| CHEBI:205356 |
| NCGC00169788-01 |
| BRD-K33991998-001-01-8 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8357 | 83.57% |
| Caco-2 | - | 0.7664 | 76.64% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7163 | 71.63% |
| OATP2B1 inhibitior | - | 0.5640 | 56.40% |
| OATP1B1 inhibitior | + | 0.9462 | 94.62% |
| OATP1B3 inhibitior | + | 0.9188 | 91.88% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6214 | 62.14% |
| P-glycoprotein inhibitior | - | 0.6798 | 67.98% |
| P-glycoprotein substrate | - | 0.8388 | 83.88% |
| CYP3A4 substrate | + | 0.6379 | 63.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8441 | 84.41% |
| CYP3A4 inhibition | - | 0.7109 | 71.09% |
| CYP2C9 inhibition | - | 0.8538 | 85.38% |
| CYP2C19 inhibition | - | 0.8339 | 83.39% |
| CYP2D6 inhibition | - | 0.9547 | 95.47% |
| CYP1A2 inhibition | - | 0.5306 | 53.06% |
| CYP2C8 inhibition | + | 0.6450 | 64.50% |
| CYP inhibitory promiscuity | - | 0.5648 | 56.48% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6170 | 61.70% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9112 | 91.12% |
| Skin irritation | - | 0.6220 | 62.20% |
| Skin corrosion | - | 0.9360 | 93.60% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6827 | 68.27% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8874 | 88.74% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5654 | 56.54% |
| Acute Oral Toxicity (c) | III | 0.5184 | 51.84% |
| Estrogen receptor binding | + | 0.6560 | 65.60% |
| Androgen receptor binding | + | 0.7173 | 71.73% |
| Thyroid receptor binding | + | 0.5534 | 55.34% |
| Glucocorticoid receptor binding | + | 0.7471 | 74.71% |
| Aromatase binding | + | 0.6085 | 60.85% |
| PPAR gamma | + | 0.7628 | 76.28% |
| Honey bee toxicity | - | 0.8078 | 80.78% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5550 | 55.50% |
| Fish aquatic toxicity | + | 0.9457 | 94.57% |
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 | 99.10% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.47% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.33% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.57% | 91.49% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 94.06% | 98.35% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.82% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.60% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.07% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.80% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.74% | 91.71% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 90.49% | 95.78% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.56% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.45% | 90.71% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.27% | 97.36% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.44% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.21% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.24% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.06% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.93% | 86.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.49% | 97.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.12% | 93.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.17% | 96.09% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.77% | 95.53% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23955874 |
| LOTUS | LTS0255615 |
| wikiData | Q77423937 |