[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,4R,6S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Details

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Internal ID aec6cb16-40b9-4212-a350-07d9a848b870
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives > Galloyl esters
IUPAC Name [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,4R,6S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES (Canonical) CC1(C2CCC(O1)(C(C2)OC3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)C)C
SMILES (Isomeric) C[C@]12CC[C@H](C[C@@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)C(O2)(C)C
InChI InChI=1S/C23H32O11/c1-22(2)11-4-5-23(3,34-22)15(8-11)33-21-19(29)18(28)17(27)14(32-21)9-31-20(30)10-6-12(24)16(26)13(25)7-10/h6-7,11,14-15,17-19,21,24-29H,4-5,8-9H2,1-3H3/t11-,14-,15+,17-,18+,19-,21+,23+/m1/s1
InChI Key PBIMKPLQOUBTGH-ZLAGHSNWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H32O11
Molecular Weight 484.50 g/mol
Exact Mass 484.19446183 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 0.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,4R,6S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

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 99.36% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.48% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.78% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.29% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 90.50% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.16% 89.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 87.34% 95.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.22% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.42% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.77% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.48% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.34% 92.62%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.65% 96.61%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.05% 94.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.25% 93.04%

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.
Eucalyptus globulus

Cross-Links

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PubChem 162937426
LOTUS LTS0069277
wikiData Q105144028