(1S,2S,4R,5S)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol

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Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

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Details

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Internal ID	2ff2154e-2a5a-4872-ac50-b4c5aa43eff3
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name	(1S,2S,4R,5S)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
SMILES (Canonical)	C(C1C(C(C(C(O1)OC2C(C(C(C(C2O)O)O)O)O)O)O)O)O
SMILES (Isomeric)	C(C1C(C(C(C(O1)OC2[C@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O)O)O)O)O
InChI	InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2?,3?,4?,5?,6-,7+,8-,9-,10?,11?,12?/m0/s1
InChI Key	VCWMRQDBPZKXKG-PVZKJGCUSA-N
Popularity	623 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₂H₂₂O₁₁
Molecular Weight	342.30 g/mol
Exact Mass	342.11621151 g/mol
Topological Polar Surface Area (TPSA)	201.00 Å²
XlogP	-5.30

Synonyms

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There are no found synonyms.

2D Structure

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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	92.51%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.17%	96.09%
CHEMBL3589	P55263	Adenosine kinase	86.68%	98.05%
CHEMBL226	P30542	Adenosine A1 receptor	86.60%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.62%	86.92%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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