2,3,4-tri-O-isobutyryl-beta-D-glucose

Details

• Internal ID: 27de8334-babb-4f26-b7ab-e9b6af24dfe5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-hydroxy-2-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-3-yl] 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OC1C(OC(C(C1OC(=O)C(C)C)OC(=O)C(C)C)O)CO
• SMILES (Isomeric): CC(C)C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C(C)C)OC(=O)C(C)C)O)CO
• InChI: InChI=1S/C18H30O9/c1-8(2)15(20)25-12-11(7-19)24-18(23)14(27-17(22)10(5)6)13(12)26-16(21)9(3)4/h8-14,18-19,23H,7H2,1-6H3/t11-,12-,13+,14-,18-/m1/s1
• InChI Key: NVEWKQZGZJWFKH-MSGZUBATSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₉
• Molecular Weight: 390.40 g/mol
• Exact Mass: 390.18898253 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 1.70

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

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	96.42%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.11%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.42%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.98%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.12%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.03%	97.25%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.80%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	81.46%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.29%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	81.28%	91.19%
CHEMBL226	P30542	Adenosine A1 receptor	81.24%	95.93%

Plants that contains it

• Solanum pennellii

Cross-Links

• PubChem: 146036947
• LOTUS: LTS0138720
• wikiData: Q105186203