5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
| Internal ID | 0f9bc79e-818a-4940-9d00-40e230468137 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides |
| IUPAC Name | 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| InChI | InChI=1S/C22H22O11/c1-31-13-3-2-8(4-9(13)24)14-6-12(27)16-10(25)5-11(26)17(21(16)32-14)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-26,28-30H,7H2,1H3/t15-,18-,19+,20-,22+/m1/s1 |
| InChI Key | NSUGQZFWSLTJRI-PGPONNFDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O11 |
| Molecular Weight | 462.40 g/mol |
| Exact Mass | 462.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.10 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/6c86f300-8686-11ee-afed-39a16bc30d47.jpg "2D Structure of 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6545 | 65.45% |
| Caco-2 | - | 0.8449 | 84.49% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6233 | 62.33% |
| OATP2B1 inhibitior | + | 0.5896 | 58.96% |
| OATP1B1 inhibitior | + | 0.8568 | 85.68% |
| OATP1B3 inhibitior | + | 0.9830 | 98.30% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6445 | 64.45% |
| P-glycoprotein inhibitior | - | 0.6786 | 67.86% |
| P-glycoprotein substrate | - | 0.6191 | 61.91% |
| CYP3A4 substrate | + | 0.5880 | 58.80% |
| CYP2C9 substrate | - | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8299 | 82.99% |
| CYP3A4 inhibition | - | 0.7983 | 79.83% |
| CYP2C9 inhibition | - | 0.8483 | 84.83% |
| CYP2C19 inhibition | - | 0.8386 | 83.86% |
| CYP2D6 inhibition | - | 0.9339 | 93.39% |
| CYP1A2 inhibition | - | 0.8015 | 80.15% |
| CYP2C8 inhibition | + | 0.6850 | 68.50% |
| CYP inhibitory promiscuity | - | 0.6314 | 63.14% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6988 | 69.88% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.8482 | 84.82% |
| Skin irritation | - | 0.8040 | 80.40% |
| Skin corrosion | - | 0.9556 | 95.56% |
| Ames mutagenesis | + | 0.5535 | 55.35% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3955 | 39.55% |
| Micronuclear | + | 0.6359 | 63.59% |
| Hepatotoxicity | - | 0.8250 | 82.50% |
| skin sensitisation | - | 0.9200 | 92.00% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6952 | 69.52% |
| Acute Oral Toxicity (c) | III | 0.6599 | 65.99% |
| Estrogen receptor binding | + | 0.7463 | 74.63% |
| Androgen receptor binding | + | 0.6988 | 69.88% |
| Thyroid receptor binding | - | 0.5295 | 52.95% |
| Glucocorticoid receptor binding | + | 0.6807 | 68.07% |
| Aromatase binding | - | 0.4849 | 48.49% |
| PPAR gamma | + | 0.6358 | 63.58% |
| Honey bee toxicity | - | 0.7531 | 75.31% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.4258 | 42.58% |
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 | 97.88% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.35% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.75% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.14% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.89% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.74% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.49% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.83% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.76% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.42% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.46% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.94% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.15% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.26% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.35% | 95.89% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 81.08% | 89.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.55% | 97.09% |
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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| There are no matching plants. |
| PubChem | 101387091 |
| LOTUS | LTS0157273 |
| wikiData | Q105185250 |