(2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-[(Z)-hex-3-enoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

Details

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Internal ID f75c75e7-6639-4b5f-ac6c-9400a7461e20
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name (2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-[(Z)-hex-3-enoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES (Canonical) CCC=CCCOC1C(C(C(C(O1)CO)O)O)OC2C(C(C(CO2)O)O)O
SMILES (Isomeric) CC/C=C\CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O
InChI InChI=1S/C17H30O10/c1-2-3-4-5-6-24-17-15(13(22)12(21)10(7-18)26-17)27-16-14(23)11(20)9(19)8-25-16/h3-4,9-23H,2,5-8H2,1H3/b4-3-/t9-,10+,11-,12+,13-,14+,15+,16-,17+/m0/s1
InChI Key SFLYHLDZSLIEMY-BHELATFJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H30O10
Molecular Weight 394.40 g/mol
Exact Mass 394.18389715 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP -1.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-[(Z)-hex-3-enoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

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 96.09% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.03% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.03% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.36% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.28% 96.61%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.89% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.97% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.47% 99.17%
CHEMBL3589 P55263 Adenosine kinase 85.81% 98.05%
CHEMBL2581 P07339 Cathepsin D 85.04% 98.95%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.93% 95.83%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 82.28% 80.33%
CHEMBL3401 O75469 Pregnane X receptor 80.58% 94.73%

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.
Smallanthus sonchifolius

Cross-Links

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PubChem 162983298
LOTUS LTS0190484
wikiData Q105251857