3,5,7,8-Tetrahydroxy-2-[4-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]chromen-4-one
| Internal ID | cd1b217d-dffb-42dc-80a5-a9b960a7959f |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
| IUPAC Name | 3,5,7,8-tetrahydroxy-2-[4-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]chromen-4-one |
| SMILES (Canonical) | C1C(C(C(C(O1)OC2=CC=C(C=C2)C3=C(C(=O)C4=C(O3)C(=C(C=C4O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1C(C(C(C(O1)OC2=CC=C(C=C2)C3=C(C(=O)C4=C(O3)C(=C(C=C4O)O)O)O)O)O)O |
| InChI | InChI=1S/C20H18O11/c21-9-5-10(22)14(25)19-12(9)15(26)16(27)18(31-19)7-1-3-8(4-2-7)30-20-17(28)13(24)11(23)6-29-20/h1-5,11,13,17,20-25,27-28H,6H2 |
| InChI Key | FOULZYYYYHJFJV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O11 |
| Molecular Weight | 434.30 g/mol |
| Exact Mass | 434.08491139 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.10 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3,5,7,8-Tetrahydroxy-2-[4-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/3578-tetrahydroxy-2-4-345-trihydroxyoxan-2-yloxyphenylchromen-4-one.jpg "2D Structure of 3,5,7,8-Tetrahydroxy-2-[4-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6780 | 67.80% |
| Caco-2 | - | 0.9145 | 91.45% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5933 | 59.33% |
| OATP2B1 inhibitior | + | 0.5809 | 58.09% |
| OATP1B1 inhibitior | + | 0.9478 | 94.78% |
| OATP1B3 inhibitior | + | 0.7973 | 79.73% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6318 | 63.18% |
| P-glycoprotein inhibitior | - | 0.5641 | 56.41% |
| P-glycoprotein substrate | - | 0.6942 | 69.42% |
| CYP3A4 substrate | + | 0.6097 | 60.97% |
| CYP2C9 substrate | - | 0.6831 | 68.31% |
| CYP2D6 substrate | - | 0.8574 | 85.74% |
| CYP3A4 inhibition | - | 0.9103 | 91.03% |
| CYP2C9 inhibition | - | 0.9494 | 94.94% |
| CYP2C19 inhibition | - | 0.9283 | 92.83% |
| CYP2D6 inhibition | - | 0.9097 | 90.97% |
| CYP1A2 inhibition | - | 0.9062 | 90.62% |
| CYP2C8 inhibition | + | 0.6536 | 65.36% |
| CYP inhibitory promiscuity | - | 0.9169 | 91.69% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6637 | 66.37% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.8356 | 83.56% |
| Skin irritation | - | 0.7662 | 76.62% |
| Skin corrosion | - | 0.9600 | 96.00% |
| Ames mutagenesis | + | 0.6463 | 64.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5505 | 55.05% |
| Micronuclear | + | 0.7833 | 78.33% |
| Hepatotoxicity | - | 0.5823 | 58.23% |
| skin sensitisation | - | 0.8965 | 89.65% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.9500 | 95.00% |
| Acute Oral Toxicity (c) | III | 0.4631 | 46.31% |
| Estrogen receptor binding | + | 0.7165 | 71.65% |
| Androgen receptor binding | + | 0.7118 | 71.18% |
| Thyroid receptor binding | + | 0.5437 | 54.37% |
| Glucocorticoid receptor binding | + | 0.6537 | 65.37% |
| Aromatase binding | + | 0.6084 | 60.84% |
| PPAR gamma | + | 0.8236 | 82.36% |
| Honey bee toxicity | - | 0.7586 | 75.86% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5050 | 50.50% |
| Fish aquatic toxicity | + | 0.8495 | 84.95% |
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 | 99.87% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.94% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.72% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.41% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.18% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.42% | 92.94% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.26% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.87% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.37% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.50% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.41% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.23% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.90% | 83.57% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.25% | 86.33% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.23% | 95.78% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 83.80% | 80.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.96% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 81.54% | 90.71% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.53% | 95.64% |
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| PubChem | 162874632 |
| LOTUS | LTS0067819 |
| wikiData | Q104998958 |