[(2R,3R,4R,5R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
| Internal ID | 8585222c-8f89-4aaf-82e9-06b335944ce5 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | [(2R,3R,4R,5R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(COC2OC3C(C(C(OC3OC4=C(OC5=CC(=CC(=C5C4=O)O)OC6C(C(C(C(O6)CO)O)O)O)C7=CC(=C(C=C7)O)O)CO)O)O)O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@@H]([C@@H](CO[C@@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(OC5=CC(=CC(=C5C4=O)O)O[C@H]6[C@H]([C@H]([C@@H]([C@@H](O6)CO)O)O)O)C7=CC(=C(C=C7)O)O)CO)O)O)O)O)O |
| InChI | InChI=1S/C42H46O24/c1-58-23-8-15(2-5-19(23)46)3-7-27(50)64-38-29(51)22(49)14-59-41(38)66-39-34(56)31(53)26(13-44)63-42(39)65-37-32(54)28-21(48)10-17(60-40-35(57)33(55)30(52)25(12-43)62-40)11-24(28)61-36(37)16-4-6-18(45)20(47)9-16/h2-11,22,25-26,29-31,33-35,38-49,51-53,55-57H,12-14H2,1H3/b7-3+/t22-,25+,26-,29-,30-,31-,33+,34+,35+,38-,39-,40-,41-,42+/m1/s1 |
| InChI Key | JAZBWZUFPUBNJK-HVHNSLKISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C42H46O24 |
| Molecular Weight | 934.80 g/mol |
| Exact Mass | 934.23790233 g/mol |
| Topological Polar Surface Area (TPSA) | 380.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -2.62 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4R,5R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/a198c420-8611-11ee-b4e8-8349ce964e4e.jpg "2D Structure of [(2R,3R,4R,5R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4596 | 45.96% |
| Caco-2 | - | 0.8784 | 87.84% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Nucleus | 0.4470 | 44.70% |
| OATP2B1 inhibitior | - | 0.7159 | 71.59% |
| OATP1B1 inhibitior | + | 0.8873 | 88.73% |
| OATP1B3 inhibitior | + | 0.9821 | 98.21% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7533 | 75.33% |
| P-glycoprotein inhibitior | + | 0.7204 | 72.04% |
| P-glycoprotein substrate | + | 0.6567 | 65.67% |
| CYP3A4 substrate | + | 0.7194 | 71.94% |
| CYP2C9 substrate | - | 0.8152 | 81.52% |
| CYP2D6 substrate | - | 0.8647 | 86.47% |
| CYP3A4 inhibition | - | 0.9193 | 91.93% |
| CYP2C9 inhibition | - | 0.9095 | 90.95% |
| CYP2C19 inhibition | - | 0.9154 | 91.54% |
| CYP2D6 inhibition | - | 0.9326 | 93.26% |
| CYP1A2 inhibition | - | 0.9290 | 92.90% |
| CYP2C8 inhibition | + | 0.8655 | 86.55% |
| CYP inhibitory promiscuity | - | 0.8791 | 87.91% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6422 | 64.22% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9031 | 90.31% |
| Skin irritation | - | 0.8304 | 83.04% |
| Skin corrosion | - | 0.9487 | 94.87% |
| Ames mutagenesis | - | 0.5328 | 53.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7115 | 71.15% |
| Micronuclear | + | 0.6433 | 64.33% |
| Hepatotoxicity | - | 0.7591 | 75.91% |
| skin sensitisation | - | 0.8899 | 88.99% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.9874 | 98.74% |
| Acute Oral Toxicity (c) | III | 0.6442 | 64.42% |
| Estrogen receptor binding | + | 0.7777 | 77.77% |
| Androgen receptor binding | + | 0.6362 | 63.62% |
| Thyroid receptor binding | + | 0.5541 | 55.41% |
| Glucocorticoid receptor binding | + | 0.5895 | 58.95% |
| Aromatase binding | + | 0.5463 | 54.63% |
| PPAR gamma | + | 0.7387 | 73.87% |
| Honey bee toxicity | - | 0.6497 | 64.97% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8285 | 82.85% |
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 | 99.87% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.67% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.23% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.67% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.17% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.27% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.89% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.39% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.02% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.73% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.27% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.61% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 90.72% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.36% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.12% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.34% | 94.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 87.42% | 80.78% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.21% | 86.92% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.02% | 99.15% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.46% | 95.64% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.96% | 97.28% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.51% | 94.73% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.31% | 95.78% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.29% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.55% | 92.62% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.89% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.77% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.63% | 97.36% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.34% | 91.19% |
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 | 163104517 |
| LOTUS | LTS0273814 |
| wikiData | Q105124166 |