5,8-Dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
| Internal ID | e33f03a1-8e2f-425e-b3c4-d674f1b03399 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides |
| IUPAC Name | 5,8-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)20(31-14)10-5-11(24)15-12(25)6-13(30-21(15)16(10)26)8-1-3-9(23)4-2-8/h1-6,14,17-20,22-24,26-29H,7H2 |
| InChI Key | WLDGLIJMNUGGSI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O10 |
| Molecular Weight | 432.40 g/mol |
| Exact Mass | 432.10564683 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.09 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 5,8-Dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/58-dihydroxy-2-4-hydroxyphenyl-7-345-trihydroxy-6-hydroxymethyloxan-2-ylchromen-4-one.jpg "2D Structure of 5,8-Dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6665 | 66.65% |
| Caco-2 | - | 0.9421 | 94.21% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.5728 | 57.28% |
| OATP2B1 inhibitior | + | 0.5939 | 59.39% |
| OATP1B1 inhibitior | + | 0.7927 | 79.27% |
| OATP1B3 inhibitior | + | 0.9709 | 97.09% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5133 | 51.33% |
| P-glycoprotein inhibitior | - | 0.6337 | 63.37% |
| P-glycoprotein substrate | - | 0.7744 | 77.44% |
| CYP3A4 substrate | + | 0.5830 | 58.30% |
| CYP2C9 substrate | - | 0.6194 | 61.94% |
| CYP2D6 substrate | - | 0.8416 | 84.16% |
| CYP3A4 inhibition | - | 0.8310 | 83.10% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9240 | 92.40% |
| CYP2D6 inhibition | - | 0.9476 | 94.76% |
| CYP1A2 inhibition | - | 0.8355 | 83.55% |
| CYP2C8 inhibition | + | 0.7361 | 73.61% |
| CYP inhibitory promiscuity | - | 0.7806 | 78.06% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7252 | 72.52% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.8269 | 82.69% |
| Skin irritation | - | 0.7691 | 76.91% |
| Skin corrosion | - | 0.9606 | 96.06% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4771 | 47.71% |
| Micronuclear | + | 0.6559 | 65.59% |
| Hepatotoxicity | - | 0.6946 | 69.46% |
| skin sensitisation | - | 0.8683 | 86.83% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8242 | 82.42% |
| Acute Oral Toxicity (c) | IV | 0.3746 | 37.46% |
| Estrogen receptor binding | + | 0.6705 | 67.05% |
| Androgen receptor binding | + | 0.7557 | 75.57% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7197 | 71.97% |
| Aromatase binding | + | 0.6551 | 65.51% |
| PPAR gamma | + | 0.7770 | 77.70% |
| Honey bee toxicity | - | 0.7617 | 76.17% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.6921 | 69.21% |
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 | 99.44% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.85% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.48% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.28% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.18% | 99.15% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.42% | 91.71% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 88.04% | 98.35% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.82% | 94.73% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.17% | 95.64% |
| CHEMBL3194 | P02766 | Transthyretin | 84.51% | 90.71% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 84.42% | 89.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.15% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.91% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.80% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.96% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.58% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.15% | 97.09% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.85% | 91.38% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 80.79% | 91.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163036851 |
| LOTUS | LTS0122204 |
| wikiData | Q105307887 |