2,4,5,6-Tetrahydroxy-3-methoxyhexanal

Details

• Internal ID: de97ac37-18eb-4a11-9853-32f005dd93dd
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 2,4,5,6-tetrahydroxy-3-methoxyhexanal
• SMILES (Canonical): COC(C(C=O)O)C(C(CO)O)O
• SMILES (Isomeric): COC(C(C=O)O)C(C(CO)O)O
• InChI: InChI=1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3
• InChI Key: RMTFNDVZYPHUEF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₄O₆
• Molecular Weight: 194.18 g/mol
• Exact Mass: 194.07903816 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: -2.90

Synonyms

• 3-O-(3H-Methyl)-D-glucose
• NSC-170119
• 3-O-Methylhexose #
• 2,4,5,6-tetrahydroxy-3-methoxyhexanal
• SCHEMBL8970781
• RMTFNDVZYPHUEF-UHFFFAOYSA-N
• NSC170119
• PD192678
• FT-0695818

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	95.38%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.74%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.26%	97.29%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.93%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.46%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.19%	86.92%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.51%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.55%	96.00%

Plants that contains it

• Medicago sativa
• Sassafras albidum

Cross-Links

• PubChem: 298225
• LOTUS: LTS0081686
• wikiData: Q105241041