galactopinitol A

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	8d373cd9-43ec-43d4-85ba-f5114e842fa7
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name	(1S,2R,3S,4R,5S,6S)-4-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,5-tetrol
SMILES (Canonical)	COC1C(C(C(C(C1O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O
SMILES (Isomeric)	CO[C@@H]1[C@H]([C@H]([C@@H]([C@@H]([C@H]1O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O
InChI	InChI=1S/C13H24O11/c1-22-11-7(18)6(17)8(19)12(10(11)21)24-13-9(20)5(16)4(15)3(2-14)23-13/h3-21H,2H2,1H3/t3-,4+,5+,6-,7+,8+,9-,10+,11-,12+,13-/m1/s1
InChI Key	WFSVEMFCPALUBB-GDYURJOXSA-N
Popularity	2 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₁₃H₂₄O₁₁
Molecular Weight	356.32 g/mol
Exact Mass	356.13186158 g/mol
Topological Polar Surface Area (TPSA)	190.00 Å²
XlogP	-4.80

Synonyms

Top

64290-91-1

CHEBI:139380

DTXSID401316624

2-O-alpha-D-Galactopyranoside 3-O-Methyl-D-chiro-inositol

2-O-alpha-D-Galactopyranoside 4-O-Methyl-D-chiro-inositol

O-alpha-D-galactopyranosyl-(1->2)-4-O-methyl-chiro-inositol

(1S,2R,3S,4R,5S,6S)-4-methoxy-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,5-tetrol

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Top

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	94.22%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.42%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.72%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	82.12%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.72%	99.17%

Plants that contains it

Top

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.