Reiniose G

Details

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Internal ID dee02a4a-45af-4a1e-8181-08477e4e79bd
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
SMILES (Canonical) CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)C=CC6=CC=C(C=C6)O)COC(=O)C)OC(=O)C=CC7=CC=C(C=C7)O)O)O)O
SMILES (Isomeric) CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)COC(=O)C)OC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O
InChI InChI=1S/C53H62O28/c1-25(56)70-22-34-39(63)42(66)44(68)51(74-34)77-46-45(76-37(61)19-13-28-10-16-31(59)17-11-28)35(23-71-26(2)57)75-52(47(46)78-50-43(67)41(65)38(62)32(20-54)73-50)81-53(24-72-36(60)18-12-27-8-14-30(58)15-9-27)48(40(64)33(21-55)80-53)79-49(69)29-6-4-3-5-7-29/h3-19,32-35,38-48,50-52,54-55,58-59,62-68H,20-24H2,1-2H3/b18-12+,19-13+/t32-,33-,34-,35-,38-,39-,40-,41+,42+,43-,44-,45-,46+,47-,48+,50+,51+,52-,53+/m1/s1
InChI Key YFSGWKMZYCREJF-TZYYBUDKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C53H62O28
Molecular Weight 1147.00 g/mol
Exact Mass 1146.34276132 g/mol
Topological Polar Surface Area (TPSA) 419.00 Ų
XlogP -0.70

Synonyms

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[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate

2D Structure

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2D Structure of Reiniose G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.33% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.44% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.64% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.93% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.92% 96.00%
CHEMBL2581 P07339 Cathepsin D 93.70% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.97% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 90.50% 94.73%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.10% 94.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.93% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.24% 99.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.21% 83.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 88.12% 89.44%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.34% 95.56%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.19% 89.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.65% 99.23%
CHEMBL226 P30542 Adenosine A1 receptor 82.90% 95.93%
CHEMBL5028 O14672 ADAM10 82.87% 97.50%
CHEMBL4208 P20618 Proteasome component C5 82.52% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.17% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.09% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 81.94% 90.17%
CHEMBL5255 O00206 Toll-like receptor 4 81.45% 92.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.29% 95.83%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.08% 97.09%

Plants that contains it

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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.
Polygala myrtifolia
Polygala reinii
Polygala wattersii

Cross-Links

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PubChem 6325891
LOTUS LTS0208027
wikiData Q105347777