[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4-carboxylate

Details

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Internal ID ec29deda-fa2f-46ed-9ee5-2e5cc5badfc6
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILES (Canonical) C1CC(=C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC4C(C(C(C(O4)CO)O)O)O)CO
SMILES (Isomeric) C1CC(=C2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO
InChI InChI=1S/C22H32O15/c23-3-7-1-2-8-9(19(32)36-21-17(30)15(28)13(26)10(4-24)34-21)6-33-20(12(7)8)37-22-18(31)16(29)14(27)11(5-25)35-22/h6,8,10-11,13-18,20-31H,1-5H2/t8-,10-,11-,13-,14-,15+,16+,17-,18-,20+,21+,22+/m1/s1
InChI Key SEGOLFFQSLSMCU-WFWWTPAQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H32O15
Molecular Weight 536.50 g/mol
Exact Mass 536.17412031 g/mol
Topological Polar Surface Area (TPSA) 245.00 Ų
XlogP -4.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4-carboxylate

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.24% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.08% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.99% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.65% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.39% 86.92%
CHEMBL2581 P07339 Cathepsin D 85.47% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.65% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 83.78% 92.50%
CHEMBL4040 P28482 MAP kinase ERK2 82.13% 83.82%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.65% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.53% 95.89%

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.
Plantago lanceolata
Plantago subulata

Cross-Links

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PubChem 101996852
LOTUS LTS0138486
wikiData Q105251153