7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]chromen-4-one
| Internal ID | d1ceacd8-bf95-4210-9871-afe18eabb760 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid C-glycosides |
| IUPAC Name | 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H28O13/c27-11-3-1-10(2-4-11)13-7-36-24-12(18(13)30)5-6-14(28)17(24)25-22(34)21(33)20(32)16(39-25)9-38-26-23(35)19(31)15(29)8-37-26/h1-7,15-16,19-23,25-29,31-35H,8-9H2/t15-,16-,19+,20-,21+,22-,23-,25+,26?/m1/s1 |
| InChI Key | YCFQXQCEEPCZMO-FPXDEGAOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H28O13 |
| Molecular Weight | 548.50 g/mol |
| Exact Mass | 548.15299094 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | -2.10 |
| Atomic LogP (AlogP) | -1.15 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/07/6-o-d-xylosylpuerarin.jpg "2D Structure of 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4617 | 46.17% |
| Caco-2 | - | 0.9368 | 93.68% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6348 | 63.48% |
| OATP2B1 inhibitior | - | 0.5606 | 56.06% |
| OATP1B1 inhibitior | + | 0.9019 | 90.19% |
| OATP1B3 inhibitior | + | 0.8755 | 87.55% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6206 | 62.06% |
| P-glycoprotein inhibitior | - | 0.7023 | 70.23% |
| P-glycoprotein substrate | - | 0.7534 | 75.34% |
| CYP3A4 substrate | + | 0.6593 | 65.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8400 | 84.00% |
| CYP3A4 inhibition | - | 0.9216 | 92.16% |
| CYP2C9 inhibition | - | 0.9563 | 95.63% |
| CYP2C19 inhibition | - | 0.9069 | 90.69% |
| CYP2D6 inhibition | - | 0.9175 | 91.75% |
| CYP1A2 inhibition | - | 0.9253 | 92.53% |
| CYP2C8 inhibition | + | 0.7137 | 71.37% |
| CYP inhibitory promiscuity | - | 0.8943 | 89.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6832 | 68.32% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9022 | 90.22% |
| Skin irritation | - | 0.8248 | 82.48% |
| Skin corrosion | - | 0.9684 | 96.84% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4915 | 49.15% |
| Micronuclear | + | 0.6174 | 61.74% |
| Hepatotoxicity | + | 0.6703 | 67.03% |
| skin sensitisation | - | 0.9031 | 90.31% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6790 | 67.90% |
| Acute Oral Toxicity (c) | III | 0.4775 | 47.75% |
| Estrogen receptor binding | + | 0.7955 | 79.55% |
| Androgen receptor binding | + | 0.6795 | 67.95% |
| Thyroid receptor binding | + | 0.5656 | 56.56% |
| Glucocorticoid receptor binding | - | 0.4852 | 48.52% |
| Aromatase binding | + | 0.6345 | 63.45% |
| PPAR gamma | + | 0.7742 | 77.42% |
| Honey bee toxicity | - | 0.7836 | 78.36% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8955 | 89.55% |
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 | 99.57% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.00% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.29% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.61% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.17% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.75% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.41% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.43% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.45% | 95.56% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 88.38% | 95.83% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.57% | 86.92% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.14% | 99.23% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 87.05% | 98.35% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 86.30% | 95.53% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.41% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.36% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.10% | 96.09% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.72% | 92.67% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.51% | 91.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.17% | 95.89% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.78% | 95.78% |
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