Vicine

Details

• Internal ID: fb12b318-3b7e-48be-b354-34cf0c2546e9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2,4-diamino-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrimidin-6-one
• SMILES (Canonical): C(C1C(C(C(C(O1)OC2=C(N=C(NC2=O)N)N)O)O)O)O
• SMILES (Isomeric): C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(N=C(NC2=O)N)N)O)O)O)O
• InChI: InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1
• InChI Key: KGNGTSCIQCLKEH-SYCVNHKBSA-N
• Popularity: 68 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆N₄O₇
• Molecular Weight: 304.26 g/mol
• Exact Mass: 304.10189886 g/mol
• Topological Polar Surface Area (TPSA): 193.00 Ų
• XlogP: -3.70

Synonyms

• 152-93-2
• Vicioside
• NSC-95092
• COL14PJW3X
• C08437
• CID 91446
• 2,6-Diamino-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)pyrimidin-4(1H)-one
• 2,6-diamino-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrimidin-4-one
• Vicine (van)
• 2,6-Diamino-5-(beta-D-glucopyranosyloxy)-4(1H)-pyrimidinone
• Divicine, 5-beta-D-glucopyranoside (VAN)
• UNII-COL14PJW3X
• 2,6-diamino-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)pyrimidin-4(3H)-one
• EINECS 205-809-4
• NSC 95092
• Glucopyranoside, divicine-5, beta-D-
• VICINE [MI]
• SureCN627098
• Vicine, analytical standard
• DIVICINE 5-GLUCOSIDE
• SCHEMBL627098
• CHEBI:9976
• SCHEMBL21772181
• DIVICINE-.BETA.-GLUCOSIDE
• DTXSID80876124
• HY-N2093
• AKOS037515256
• MS-24389
• CS-0018598
• E80552
• A848550
• Q5961382
• 2,6-diamino-5-(beta-d-glucopyranosyloxy)-4-pyrimidinone
• 2,6-diamino-4-hydroxy-5-pyrimidinyl beta-d-glucopyranoside
• 4(1H)-Pyrimidinone, 2,6-diamino-5-(beta-D-glucopyranosyloxy)-
• 2,6-DIAMINO-5-(.BETA.-D-GLUCOPYRANOSYLOXY)-4(1H)-PYRIMIDINONE
• 2,4-diamino-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrimidin-6-one

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	92.35%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.85%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.96%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.93%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.70%	86.92%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.90%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	86.61%	94.75%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.29%	96.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.44%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.24%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	82.90%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.27%	85.14%
CHEMBL220	P22303	Acetylcholinesterase	81.29%	94.45%

Plants that contains it

• Momordica charantia
• Vicia faba
• Vicia narbonensis

Cross-Links

• PubChem: 135413566
• LOTUS: LTS0146565
• wikiData: Q5961382