Boivinose

Details

• Internal ID: 5ef3ea1e-71e2-4a93-b6ec-27ae99f38c54
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
• IUPAC Name: (3S,4S,5R)-3,4,5-trihydroxyhexanal
• SMILES (Canonical): CC(C(C(CC=O)O)O)O
• SMILES (Isomeric): C[C@H]([C@@H]([C@H](CC=O)O)O)O
• InChI: InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6+/m1/s1
• InChI Key: JWFRNGYBHLBCMB-SRQIZXRXSA-N
• Popularity: 28 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂O₄
• Molecular Weight: 148.16 g/mol
• Exact Mass: 148.07355886 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: -1.80

Synonyms

• D-boivinose
• 2,6-dideoxy-D-gulose
• 2,6-dideoxy-D-xylo-hexose
• (3S,4S,5R)-3,4,5-trihydroxyhexanal
• SCHEMBL4001223
• CHEBI:32576
• Q27115000
• 13263-85-9

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
CHEMBL4040	P28482	MAP kinase ERK2	96.56%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.95%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.59%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	82.36%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.19%	95.56%
CHEMBL2581	P07339	Cathepsin D	81.67%	98.95%

Plants that contains it

• Digitalis lanata
• Digitalis purpurea

Cross-Links

• PubChem: 6857598
• NPASS: NPC117756