[(3S,4S,5S)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Internal ID | 468eb18f-6c19-4921-b94b-304e843576c0 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
IUPAC Name | [(3S,4S,5S)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
SMILES (Canonical) | COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(COC(=O)C=CC5=CC=C(C=C5)O)O)O)C6=CC=C(C=C6)O)O |
SMILES (Isomeric) | COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O[C@H]4[C@H]([C@](CO4)(COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)C6=CC=C(C=C6)O)O |
InChI | InChI=1S/C36H36O17/c1-47-21-12-22(40)26-23(13-21)50-30(18-5-9-20(39)10-6-18)31(28(26)43)52-34-32(29(44)27(42)24(14-37)51-34)53-35-33(45)36(46,16-49-35)15-48-25(41)11-4-17-2-7-19(38)8-3-17/h2-13,24,27,29,32-35,37-40,42,44-46H,14-16H2,1H3/b11-4+/t24-,27-,29+,32+,33+,34-,35-,36+/m0/s1 |
InChI Key | UWRVNAYXPMAZQA-FWJSCNRPSA-N |
Popularity | 0 references in papers |
Molecular Formula | C36H36O17 |
Molecular Weight | 740.70 g/mol |
Exact Mass | 740.19524968 g/mol |
Topological Polar Surface Area (TPSA) | 261.00 Ų |
XlogP | 1.60 |
There are no found synonyms. |
![2D Structure of [(3S,4S,5S)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 2D Structure of [(3S,4S,5S)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/80028e60-872f-11ee-a67d-053af7e85bcd.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
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 | 99.78% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.34% | 89.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.39% | 94.45% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.22% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.71% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.94% | 95.56% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.15% | 96.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.78% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 92.61% | 98.95% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 90.55% | 97.28% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.74% | 94.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.86% | 85.14% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.14% | 99.17% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.68% | 94.33% |
CHEMBL4208 | P20618 | Proteasome component C5 | 86.63% | 90.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 86.17% | 95.93% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.76% | 99.15% |
CHEMBL3194 | P02766 | Transthyretin | 84.57% | 90.71% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 84.56% | 98.35% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 83.36% | 91.49% |
CHEMBL3401 | O75469 | Pregnane X receptor | 83.02% | 94.73% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.87% | 86.92% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.70% | 95.89% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.80% | 92.94% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.51% | 99.23% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.18% | 95.89% |
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.
To see more specific details click the taxa you are interested in.
Phyllolobium chinense |
PubChem | 162978810 |
LOTUS | LTS0054704 |
wikiData | Q105280524 |