Valiolamine

Details

• Internal ID: 04aa58cf-abab-4683-a3ee-9de2378b02ca
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Aminocyclitols and derivatives > Aminocyclitols
• IUPAC Name: (1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
• SMILES (Canonical): C1C(C(C(C(C1(CO)O)O)O)O)N
• SMILES (Isomeric): C1[C@@H]([C@@H]([C@H]([C@@H]([C@]1(CO)O)O)O)O)N
• InChI: InChI=1S/C7H15NO5/c8-3-1-7(13,2-9)6(12)5(11)4(3)10/h3-6,9-13H,1-2,8H2/t3-,4-,5+,6-,7-/m0/s1
• InChI Key: VDLOJRUTNRJDJO-ZYNSJIGGSA-N
• Popularity: 18 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₅NO₅
• Molecular Weight: 193.20 g/mol
• Exact Mass: 193.09502258 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: -3.30

Synonyms

• 83465-22-9
• (1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
• QHW83U8Q5B
• EB0155
• EB-0155
• D-epi-Inositol, 4-amino-3,4-dideoxy-2-C-(hydroxymethyl)-
• RefChem:193592
• 617-461-4
• (1S,2S,3R,4S,5S)-5-Amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetraol
• MFCD07773061
• 4-amino-3,4-dideoxy-2-c-(hydroxymethyl)-d-epi-inositol
• CHEMBL222396
• Valiolamine hydrate
• 4-Amino-3.4-dideoxy-2-C-(hydroxymethyl)-D-epi-inositol
• BDBM50241137
• Voglibose Impurity 3
• Valinolamine
• 4-Amino-3,4-dideoxy-2-C-(hydroxymethyl)-D-epi-inositol hydrate
• 5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
• CHEMBL9216
• SCHEMBL27960282
• CHEBI:222745
• VDLOJRUTNRJDJO-ZYNSJIGGSA-N
• DTXSID601003447
• BDBM50024129
• D-epi-Inositol, 4-amino-3,4-dideoxy-2-C-(hydroxymethyl)-, hydrate
• AKOS006287538
• AC-1555
• MV08962
• AS-14081
• SY355440
• C76668
• F235910
• 5-Amino-1-hydroxymethyl-cyclohexane-1,2,3,4-tetraol
• rel-(1S,2S,3R,4S,5S)-5-Amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetraol
• 223464-03-7
• W9S

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
CHEMBL3137262	O60341	LSD1/CoREST complex	97.95%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.44%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.16%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	95.09%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.09%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	85.80%	98.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.45%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	85.07%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.60%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 174312
• LOTUS: LTS0077118
• wikiData: Q72516036