3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

Details

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Internal ID 81dbf7a9-9cb5-4462-8650-7c53840d01ef
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
InChI InChI=1S/C33H40O22/c1-8-18(39)29(54-32-25(46)23(44)20(41)15(6-34)52-32)27(48)31(50-8)49-7-16-21(42)24(45)26(47)33(53-16)55-30-22(43)17-11(36)4-10(35)5-14(17)51-28(30)9-2-12(37)19(40)13(38)3-9/h2-5,8,15-16,18,20-21,23-27,29,31-42,44-48H,6-7H2,1H3/t8-,15+,16+,18-,20+,21+,23-,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1
InChI Key FLPLPRWHFWOHGV-NJFSTQBPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H40O22
Molecular Weight 788.70 g/mol
Exact Mass 788.20112290 g/mol
Topological Polar Surface Area (TPSA) 365.00 Ų
XlogP -3.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.82% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.10% 89.00%
CHEMBL2581 P07339 Cathepsin D 96.10% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.97% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 95.76% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.69% 94.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 95.27% 95.64%
CHEMBL3401 O75469 Pregnane X receptor 93.85% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.17% 99.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.91% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.21% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.06% 95.56%
CHEMBL3194 P02766 Transthyretin 85.59% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.08% 99.15%
CHEMBL2424 Q04760 Glyoxalase I 83.24% 91.67%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 81.76% 94.42%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.12% 80.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.08% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.21% 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.
Camellia sinensis

Cross-Links

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PubChem 102288393
LOTUS LTS0235310
wikiData Q104997337