[(2R,3S,4S,5R,6S)-6-[3,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
| Internal ID | 4c26ddcf-c7a5-4c4c-933d-2758e7c62b20 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6S)-6-[3,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H22O12/c1-9(24)32-8-16-18(28)19(29)21(31)23(35-16)34-15-7-14-12(6-13(15)26)17(27)20(30)22(33-14)10-2-4-11(25)5-3-10/h2-7,16,18-19,21,23,25-26,28-31H,8H2,1H3/t16-,18-,19+,21-,23-/m1/s1 |
| InChI Key | HQMTTYQGJHZECZ-VYPWRWJZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H22O12 |
| Molecular Weight | 490.40 g/mol |
| Exact Mass | 490.11112613 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.33 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6S)-6-[3,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cde4a170-850b-11ee-8215-b1577d15a27b.jpg "2D Structure of [(2R,3S,4S,5R,6S)-6-[3,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5759 | 57.59% |
| Caco-2 | - | 0.9353 | 93.53% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6926 | 69.26% |
| OATP2B1 inhibitior | - | 0.5470 | 54.70% |
| OATP1B1 inhibitior | + | 0.8963 | 89.63% |
| OATP1B3 inhibitior | + | 0.9515 | 95.15% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.5817 | 58.17% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.5525 | 55.25% |
| CYP3A4 substrate | + | 0.6453 | 64.53% |
| CYP2C9 substrate | - | 0.6342 | 63.42% |
| CYP2D6 substrate | - | 0.8733 | 87.33% |
| CYP3A4 inhibition | - | 0.9505 | 95.05% |
| CYP2C9 inhibition | - | 0.9129 | 91.29% |
| CYP2C19 inhibition | - | 0.9233 | 92.33% |
| CYP2D6 inhibition | - | 0.9603 | 96.03% |
| CYP1A2 inhibition | - | 0.8935 | 89.35% |
| CYP2C8 inhibition | + | 0.7384 | 73.84% |
| CYP inhibitory promiscuity | - | 0.8491 | 84.91% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7134 | 71.34% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.8888 | 88.88% |
| Skin irritation | - | 0.8133 | 81.33% |
| Skin corrosion | - | 0.9497 | 94.97% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4833 | 48.33% |
| Micronuclear | + | 0.5892 | 58.92% |
| Hepatotoxicity | - | 0.7321 | 73.21% |
| skin sensitisation | - | 0.9339 | 93.39% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8909 | 89.09% |
| Acute Oral Toxicity (c) | III | 0.5815 | 58.15% |
| Estrogen receptor binding | + | 0.7972 | 79.72% |
| Androgen receptor binding | + | 0.7025 | 70.25% |
| Thyroid receptor binding | - | 0.4931 | 49.31% |
| Glucocorticoid receptor binding | + | 0.6756 | 67.56% |
| Aromatase binding | + | 0.5898 | 58.98% |
| PPAR gamma | + | 0.6834 | 68.34% |
| Honey bee toxicity | - | 0.8217 | 82.17% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6999 | 69.99% |
| Fish aquatic toxicity | + | 0.9613 | 96.13% |
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 | 99.48% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.62% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.35% | 89.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 96.56% | 95.64% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.81% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.87% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.07% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.67% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.13% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.76% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.89% | 94.45% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 85.79% | 95.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.13% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.32% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.19% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.56% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.67% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.99% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.18% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163063038 |
| LOTUS | LTS0053497 |
| wikiData | Q105032315 |