[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-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-hydroxy-3-methoxyphenyl)prop-2-enoate
Internal ID | e4b7ee57-5cb9-4ebf-9f4f-3db9227d3dce |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
IUPAC Name | [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-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-hydroxy-3-methoxyphenyl)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)OC)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)OC)O)O)C6=CC=C(C=C6)O)O |
InChI | InChI=1S/C37H38O18/c1-48-20-12-22(41)27-24(13-20)52-31(18-5-7-19(39)8-6-18)32(29(27)44)54-35-33(30(45)28(43)25(14-38)53-35)55-36-34(46)37(47,16-51-36)15-50-26(42)10-4-17-3-9-21(40)23(11-17)49-2/h3-13,25,28,30,33-36,38-41,43,45-47H,14-16H2,1-2H3/b10-4+/t25-,28-,30+,33-,34+,35+,36+,37-/m1/s1 |
InChI Key | GGBVEOSSAOGQGK-BRAKJYLBSA-N |
Popularity | 0 references in papers |
Molecular Formula | C37H38O18 |
Molecular Weight | 770.70 g/mol |
Exact Mass | 770.20581436 g/mol |
Topological Polar Surface Area (TPSA) | 270.00 Ų |
XlogP | 1.50 |
There are no found synonyms. |
![2D Structure of [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-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-hydroxy-3-methoxyphenyl)prop-2-enoate 2D Structure of [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-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-hydroxy-3-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/cca76f80-86df-11ee-9caa-23705a20acc7.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 | 99.86% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.88% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.99% | 86.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.93% | 94.45% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.24% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.17% | 97.09% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.90% | 96.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.01% | 96.09% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.43% | 94.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.41% | 99.17% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.38% | 99.15% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 90.20% | 97.28% |
CHEMBL3194 | P02766 | Transthyretin | 90.06% | 90.71% |
CHEMBL4208 | P20618 | Proteasome component C5 | 87.73% | 90.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.31% | 85.14% |
CHEMBL2581 | P07339 | Cathepsin D | 87.14% | 98.95% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.91% | 94.33% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.34% | 92.94% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 85.26% | 91.49% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.15% | 95.50% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 85.04% | 95.78% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.84% | 95.89% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.19% | 97.14% |
CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 82.80% | 97.03% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.74% | 97.36% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 82.59% | 98.35% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.53% | 92.62% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.38% | 91.19% |
CHEMBL3401 | O75469 | Pregnane X receptor | 80.67% | 94.73% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.63% | 99.23% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.22% | 86.92% |
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 | 10462885 |
LOTUS | LTS0188053 |
wikiData | Q105007944 |