3-(4-Methoxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronic acid
| Internal ID | 963bcace-c8b3-4d23-a592-6417b031fae4 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H20O10/c1-29-11-4-2-10(3-5-11)14-9-30-15-8-12(6-7-13(15)16(14)23)31-22-19(26)17(24)18(25)20(32-22)21(27)28/h2-9,17-20,22,24-26H,1H3,(H,27,28)/t17-,18-,19+,20-,22+/m0/s1 |
| InChI Key | UMBVLOHYPOQARY-SXFAUFNYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H20O10 |
| Molecular Weight | 444.40 g/mol |
| Exact Mass | 444.10564683 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.74 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| 3-(4-Methoxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronic acid |
| RefChem:1066887 |
| DTXCID00698567 |
| 18524-03-3 |
| Formononetin-7-O-Glucuronide |
| Formononetin 7-O-glucuronide |
| Formononetin 7-O-|A-D-Glucuronide |
| CHEBI:190105 |
| HY-128532 |
| (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-((3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7483 | 74.83% |
| Caco-2 | - | 0.8640 | 86.40% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6619 | 66.19% |
| OATP2B1 inhibitior | - | 0.5428 | 54.28% |
| OATP1B1 inhibitior | + | 0.9526 | 95.26% |
| OATP1B3 inhibitior | + | 0.9857 | 98.57% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5994 | 59.94% |
| P-glycoprotein inhibitior | - | 0.6240 | 62.40% |
| P-glycoprotein substrate | - | 0.9246 | 92.46% |
| CYP3A4 substrate | + | 0.6168 | 61.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.7674 | 76.74% |
| CYP2C9 inhibition | - | 0.8642 | 86.42% |
| CYP2C19 inhibition | - | 0.8511 | 85.11% |
| CYP2D6 inhibition | - | 0.9471 | 94.71% |
| CYP1A2 inhibition | - | 0.6411 | 64.11% |
| CYP2C8 inhibition | + | 0.6271 | 62.71% |
| CYP inhibitory promiscuity | - | 0.7677 | 76.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5903 | 59.03% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9117 | 91.17% |
| Skin irritation | - | 0.6835 | 68.35% |
| Skin corrosion | - | 0.9231 | 92.31% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6464 | 64.64% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9291 | 92.91% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7565 | 75.65% |
| Acute Oral Toxicity (c) | III | 0.5786 | 57.86% |
| Estrogen receptor binding | + | 0.7871 | 78.71% |
| Androgen receptor binding | + | 0.7555 | 75.55% |
| Thyroid receptor binding | + | 0.5322 | 53.22% |
| Glucocorticoid receptor binding | + | 0.7707 | 77.07% |
| Aromatase binding | - | 0.5311 | 53.11% |
| PPAR gamma | + | 0.6430 | 64.30% |
| Honey bee toxicity | - | 0.8799 | 87.99% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9235 | 92.35% |
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 | 98.36% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.16% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.80% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.57% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.31% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.04% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.89% | 93.31% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.01% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.83% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.72% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.14% | 96.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.60% | 87.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.52% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.06% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.74% | 99.15% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.73% | 91.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.66% | 86.92% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.56% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.47% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.07% | 95.89% |
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