Daidzein-4',7-di-(2-deoxy-alpha-L-fucopyranoside)
| Internal ID | 3730f5ae-306b-4916-a897-fb3a311238f6 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 7-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-[4-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2=CC=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)OC5CC(C(C(O5)C)O)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[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)O)O)O |
| InChI | InChI=1S/C27H30O10/c1-13-25(30)20(28)10-23(34-13)36-16-5-3-15(4-6-16)19-12-33-22-9-17(7-8-18(22)27(19)32)37-24-11-21(29)26(31)14(2)35-24/h3-9,12-14,20-21,23-26,28-31H,10-11H2,1-2H3/t13-,14-,20-,21-,23-,24-,25+,26+/m0/s1 |
| InChI Key | KXPDEBNQSATJND-JGWMPSIWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H30O10 |
| Molecular Weight | 514.50 g/mol |
| Exact Mass | 514.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.93 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9227 | 92.27% |
| Caco-2 | - | 0.8223 | 82.23% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7760 | 77.60% |
| OATP2B1 inhibitior | - | 0.7034 | 70.34% |
| OATP1B1 inhibitior | + | 0.9523 | 95.23% |
| OATP1B3 inhibitior | - | 0.2295 | 22.95% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9557 | 95.57% |
| P-glycoprotein inhibitior | + | 0.6549 | 65.49% |
| P-glycoprotein substrate | - | 0.7297 | 72.97% |
| CYP3A4 substrate | + | 0.6401 | 64.01% |
| CYP2C9 substrate | - | 0.8251 | 82.51% |
| CYP2D6 substrate | - | 0.8270 | 82.70% |
| CYP3A4 inhibition | - | 0.9187 | 91.87% |
| CYP2C9 inhibition | - | 0.8931 | 89.31% |
| CYP2C19 inhibition | - | 0.9128 | 91.28% |
| CYP2D6 inhibition | - | 0.9540 | 95.40% |
| CYP1A2 inhibition | - | 0.8370 | 83.70% |
| CYP2C8 inhibition | - | 0.7628 | 76.28% |
| CYP inhibitory promiscuity | - | 0.9112 | 91.12% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5830 | 58.30% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9177 | 91.77% |
| Skin irritation | - | 0.7488 | 74.88% |
| Skin corrosion | - | 0.9503 | 95.03% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3946 | 39.46% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8877 | 88.77% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7455 | 74.55% |
| Acute Oral Toxicity (c) | III | 0.5157 | 51.57% |
| Estrogen receptor binding | + | 0.8287 | 82.87% |
| Androgen receptor binding | + | 0.6928 | 69.28% |
| Thyroid receptor binding | + | 0.6048 | 60.48% |
| Glucocorticoid receptor binding | + | 0.7021 | 70.21% |
| Aromatase binding | + | 0.6746 | 67.46% |
| PPAR gamma | + | 0.7833 | 78.33% |
| Honey bee toxicity | - | 0.8225 | 82.25% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9178 | 91.78% |
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 | 98.21% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.72% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.08% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.83% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.70% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.20% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.19% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.13% | 94.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.94% | 95.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.47% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.20% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.41% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.37% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.00% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.27% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.63% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.31% | 86.92% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.05% | 97.14% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.00% | 95.53% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682927 |
| LOTUS | LTS0054992 |
| wikiData | Q105147448 |