[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-(3,5,7,8-tetrahydroxy-4-oxochromen-2-yl)phenoxy]oxan-3-yl] acetate
| Internal ID | 11b0373e-b2c3-4855-9ec9-40b09ecb839d |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
| IUPAC Name | [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-(3,5,7,8-tetrahydroxy-4-oxochromen-2-yl)phenoxy]oxan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H24O14/c1-10(27)36-17-9-35-26(25(38-12(3)29)23(17)37-11(2)28)39-14-6-4-13(5-7-14)22-21(34)20(33)18-15(30)8-16(31)19(32)24(18)40-22/h4-8,17,23,25-26,30-32,34H,9H2,1-3H3/t17-,23+,25-,26+/m1/s1 |
| InChI Key | LSXFAPVYVSIPBK-ZTNKVBRBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H24O14 |
| Molecular Weight | 560.50 g/mol |
| Exact Mass | 560.11660544 g/mol |
| Topological Polar Surface Area (TPSA) | 205.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-(3,5,7,8-tetrahydroxy-4-oxochromen-2-yl)phenoxy]oxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/214c4fa0-85e6-11ee-8978-43ef15ae65ea.jpg "2D Structure of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-(3,5,7,8-tetrahydroxy-4-oxochromen-2-yl)phenoxy]oxan-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6678 | 66.78% |
| Caco-2 | - | 0.8440 | 84.40% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7380 | 73.80% |
| OATP2B1 inhibitior | - | 0.5716 | 57.16% |
| OATP1B1 inhibitior | + | 0.8944 | 89.44% |
| OATP1B3 inhibitior | + | 0.8293 | 82.93% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7895 | 78.95% |
| P-glycoprotein inhibitior | + | 0.8085 | 80.85% |
| P-glycoprotein substrate | - | 0.5867 | 58.67% |
| CYP3A4 substrate | + | 0.6623 | 66.23% |
| CYP2C9 substrate | + | 0.5750 | 57.50% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.8852 | 88.52% |
| CYP2C9 inhibition | - | 0.8831 | 88.31% |
| CYP2C19 inhibition | - | 0.9447 | 94.47% |
| CYP2D6 inhibition | - | 0.9716 | 97.16% |
| CYP1A2 inhibition | - | 0.8516 | 85.16% |
| CYP2C8 inhibition | + | 0.6673 | 66.73% |
| CYP inhibitory promiscuity | - | 0.8120 | 81.20% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6783 | 67.83% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.8889 | 88.89% |
| Skin irritation | - | 0.8404 | 84.04% |
| Skin corrosion | - | 0.9529 | 95.29% |
| Ames mutagenesis | + | 0.5863 | 58.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7814 | 78.14% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | - | 0.8956 | 89.56% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.9087 | 90.87% |
| Acute Oral Toxicity (c) | III | 0.6577 | 65.77% |
| Estrogen receptor binding | + | 0.8323 | 83.23% |
| Androgen receptor binding | + | 0.7942 | 79.42% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7779 | 77.79% |
| Aromatase binding | + | 0.6116 | 61.16% |
| PPAR gamma | + | 0.7175 | 71.75% |
| Honey bee toxicity | - | 0.7836 | 78.36% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5150 | 51.50% |
| Fish aquatic toxicity | + | 0.9385 | 93.85% |
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 | 99.84% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.14% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.76% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.64% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.17% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.05% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.83% | 99.15% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 90.07% | 94.42% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.55% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.27% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.70% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.12% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.57% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.12% | 99.17% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.75% | 83.57% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.53% | 97.28% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.38% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.39% | 91.19% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.62% | 94.80% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.49% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.47% | 97.09% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.25% | 95.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163034163 |
| LOTUS | LTS0238361 |
| wikiData | Q105156819 |