Epivaliolamine

Details

• Internal ID: 14e4f22c-28fa-4e2d-ba5b-4d01539f8728
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Aminocyclitols and derivatives > Aminocyclitols
• IUPAC Name: (1S,2S,3S,4R,5S,6R)-6-amino-2-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol
• SMILES (Canonical): C(C1(C(C(C(C(C1O)O)O)N)O)O)O
• SMILES (Isomeric): C([C@@]1([C@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)N)O)O)O
• InChI: InChI=1S/C7H15NO6/c8-2-3(10)4(11)6(13)7(14,1-9)5(2)12/h2-6,9-14H,1,8H2/t2-,3+,4-,5+,6+,7+/m1/s1
• InChI Key: BNZLTGPXBJPTEK-QVFHJDLNSA-N
• Popularity: 15 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₅NO₆
• Molecular Weight: 209.20 g/mol
• Exact Mass: 209.08993720 g/mol
• Topological Polar Surface Area (TPSA): 147.00 Ų
• XlogP: -4.30

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	92.71%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.45%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	90.35%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	89.01%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.40%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.83%	94.45%
CHEMBL299	P17252	Protein kinase C alpha	80.41%	98.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101599991
• LOTUS: LTS0135411
• wikiData: Q104939113