5,7,4'-trihydroxyisoflavone-7-O-(4''-O-methyl)-beta-d-glucopyranoside
| Internal ID | 18c040df-bd0b-4c7f-924e-ddb9840812f1 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 7-[(2S,3S,4S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H22O10/c1-29-21-16(8-23)32-22(20(28)19(21)27)31-12-6-14(25)17-15(7-12)30-9-13(18(17)26)10-2-4-11(24)5-3-10/h2-7,9,16,19-25,27-28H,8H2,1H3/t16?,19-,20-,21?,22+/m0/s1 |
| InChI Key | DQFZFJHZGAOITN-AWQPHPQLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O10 |
| Molecular Weight | 446.40 g/mol |
| Exact Mass | 446.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.70 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| 7-[(2S,3S,4S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one |
| 7-((2S,3S,4S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl)oxy-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one |
| RefChem:101310 |
| CHEBI:199158 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6910 | 69.10% |
| Caco-2 | - | 0.8845 | 88.45% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7868 | 78.68% |
| OATP2B1 inhibitior | - | 0.5520 | 55.20% |
| OATP1B1 inhibitior | + | 0.9411 | 94.11% |
| OATP1B3 inhibitior | + | 0.9572 | 95.72% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5540 | 55.40% |
| P-glycoprotein inhibitior | - | 0.6990 | 69.90% |
| P-glycoprotein substrate | - | 0.8096 | 80.96% |
| CYP3A4 substrate | + | 0.6405 | 64.05% |
| CYP2C9 substrate | - | 0.6643 | 66.43% |
| CYP2D6 substrate | - | 0.8569 | 85.69% |
| CYP3A4 inhibition | - | 0.8846 | 88.46% |
| CYP2C9 inhibition | - | 0.6319 | 63.19% |
| CYP2C19 inhibition | - | 0.7864 | 78.64% |
| CYP2D6 inhibition | - | 0.9364 | 93.64% |
| CYP1A2 inhibition | - | 0.8129 | 81.29% |
| CYP2C8 inhibition | + | 0.6242 | 62.42% |
| CYP inhibitory promiscuity | - | 0.5622 | 56.22% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6421 | 64.21% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.8551 | 85.51% |
| Skin irritation | - | 0.8126 | 81.26% |
| Skin corrosion | - | 0.9633 | 96.33% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.6698 | 66.98% |
| skin sensitisation | - | 0.9153 | 91.53% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5767 | 57.67% |
| Acute Oral Toxicity (c) | III | 0.6401 | 64.01% |
| Estrogen receptor binding | + | 0.6849 | 68.49% |
| Androgen receptor binding | + | 0.7395 | 73.95% |
| Thyroid receptor binding | + | 0.5657 | 56.57% |
| Glucocorticoid receptor binding | + | 0.5508 | 55.08% |
| Aromatase binding | + | 0.6183 | 61.83% |
| PPAR gamma | + | 0.7843 | 78.43% |
| Honey bee toxicity | - | 0.7471 | 74.71% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7462 | 74.62% |
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 | 98.69% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.15% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.95% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.53% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.94% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.85% | 86.92% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 90.20% | 97.28% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.90% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.60% | 85.14% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 89.12% | 98.35% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.23% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.91% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.80% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.75% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.71% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.46% | 91.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.22% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.90% | 94.73% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.78% | 95.64% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.72% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 81.48% | 90.71% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.04% | 95.78% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.20% | 93.65% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.08% | 95.89% |
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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| PubChem | 139583618 |
| LOTUS | LTS0273674 |
| wikiData | Q75064610 |