3,4-dihydroxy-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid

Details

• Internal ID: e8ae4ded-193f-454a-8a9b-dfd0a7c90326
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Disaccharides
• IUPAC Name: 3,4-dihydroxy-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)O)OC2C(C(C=C(O2)C(=O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)O)OC2C(C(C=C(O2)C(=O)O)O)O)O)O
• InChI: InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)
• InChI Key: PBUKNNGDHZLXKG-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₁₀
• Molecular Weight: 322.26 g/mol
• Exact Mass: 322.08999677 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: -2.80

Synonyms

• 3,4-dihydroxy-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• 157676-09-0
• CHEBI:169657
• 1-methyl-3-phenyl-5-(3-propoxyphenyl)pyridin-4-one
• 2-O-L-Ramnopyranosyl-4-Deoxy-alpha-L-threo-hex-4-enopyranosiduronoic acid
• 6-Deoxy-2-O-(4-deoxy-b-L-threo-hex-4-enopyranuronosyl)-L-mannose, 9CI

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	91.88%	96.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.40%	81.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.91%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.29%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.68%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.81%	95.56%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 4479101
• LOTUS: LTS0090409
• wikiData: Q105205458