5-Hydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
| Internal ID | 2ebd3c2f-5420-444f-8703-cdbd6bd25537 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | 5-hydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H24O12/c1-31-21-12(34-23-19(30)18(29)15(26)13(8-24)35-23)7-11-14(16(21)27)17(28)22(32-2)20(33-11)9-3-5-10(25)6-4-9/h3-7,13,15,18-19,23-27,29-30H,8H2,1-2H3 |
| InChI Key | SIQVIGJQJNKSDU-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C23H24O12 |
| Molecular Weight | 492.40 g/mol |
| Exact Mass | 492.12677620 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.07 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 5-Hydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/327885e0-856b-11ee-8606-bb65c4faf4a1.jpg "2D Structure of 5-Hydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5074 | 50.74% |
| Caco-2 | - | 0.8891 | 88.91% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6238 | 62.38% |
| OATP2B1 inhibitior | - | 0.5497 | 54.97% |
| OATP1B1 inhibitior | + | 0.8772 | 87.72% |
| OATP1B3 inhibitior | + | 0.9678 | 96.78% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7183 | 71.83% |
| P-glycoprotein inhibitior | - | 0.6065 | 60.65% |
| P-glycoprotein substrate | - | 0.5918 | 59.18% |
| CYP3A4 substrate | + | 0.6107 | 61.07% |
| CYP2C9 substrate | - | 0.8485 | 84.85% |
| CYP2D6 substrate | - | 0.8501 | 85.01% |
| CYP3A4 inhibition | - | 0.8862 | 88.62% |
| CYP2C9 inhibition | - | 0.9258 | 92.58% |
| CYP2C19 inhibition | - | 0.9329 | 93.29% |
| CYP2D6 inhibition | - | 0.9457 | 94.57% |
| CYP1A2 inhibition | - | 0.9089 | 90.89% |
| CYP2C8 inhibition | + | 0.8157 | 81.57% |
| CYP inhibitory promiscuity | - | 0.7195 | 71.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7238 | 72.38% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9140 | 91.40% |
| Skin irritation | - | 0.8305 | 83.05% |
| Skin corrosion | - | 0.9609 | 96.09% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4724 | 47.24% |
| Micronuclear | + | 0.6733 | 67.33% |
| Hepatotoxicity | - | 0.6343 | 63.43% |
| skin sensitisation | - | 0.9389 | 93.89% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8537 | 85.37% |
| Acute Oral Toxicity (c) | III | 0.6799 | 67.99% |
| Estrogen receptor binding | + | 0.8213 | 82.13% |
| Androgen receptor binding | + | 0.6843 | 68.43% |
| Thyroid receptor binding | + | 0.5526 | 55.26% |
| Glucocorticoid receptor binding | + | 0.7499 | 74.99% |
| Aromatase binding | + | 0.6192 | 61.92% |
| PPAR gamma | + | 0.7395 | 73.95% |
| Honey bee toxicity | - | 0.7771 | 77.71% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6449 | 64.49% |
| Fish aquatic toxicity | + | 0.7522 | 75.22% |
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 | 99.15% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.56% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.57% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.19% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.73% | 89.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 94.30% | 95.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.21% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.32% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.66% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.67% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.53% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.16% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.20% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.84% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.10% | 86.92% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.16% | 94.45% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.41% | 95.78% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.23% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162848546 |
| LOTUS | LTS0217264 |
| wikiData | Q105253974 |