Convicine

Details

• Internal ID: 24be8684-d368-4bb0-bf7a-3f1c0d8f8152
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 6-amino-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrimidine-2,4-dione
• SMILES (Canonical): C(C1C(C(C(C(O1)OC2=C(NC(=O)NC2=O)N)O)O)O)O
• SMILES (Isomeric): C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(NC(=O)NC2=O)N)O)O)O)O
• InChI: InChI=1S/C10H15N3O8/c11-7-6(8(18)13-10(19)12-7)21-9-5(17)4(16)3(15)2(1-14)20-9/h2-5,9,14-17H,1H2,(H4,11,12,13,18,19)/t2-,3-,4+,5-,9+/m1/s1
• InChI Key: JJWYIMQKLTVAGZ-SYCVNHKBSA-N
• Popularity: 25 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₅N₃O₈
• Molecular Weight: 305.24 g/mol
• Exact Mass: 305.08591445 g/mol
• Topological Polar Surface Area (TPSA): 184.00 Ų
• XlogP: -3.40

Synonyms

• 19286-37-4
• UNII-6O6R2591X5
• 6O6R2591X5
• 6-Amino-5-beta-D-glucopyranosyloxyuracil
• AC1L3ETZ
• AC1Q6LTN
• 6-amino-5-(b-d-glucopyranosyloxy)-2,4(1h,3h)-pyrimidinedione
• CONVICINE [MI]
• SureCN4630048
• CHEBI:3867
• SCHEMBL4630048
• DTXSID60940958
• 6-amino-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrimidine-2,4-dione
• HY-135738
• CS-0113903
• C08430
• 4-Amino-2,6-dihydroxypyrimidin-5-yl hexopyranoside
• Q27106221
• 6-amino-2-hydroxy-5-(beta-d-glucopyranosyloxy)-4-pyrimidinone
• 6-Amino-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)pyrimidine-2,4(1H,3H)-dione
• 6-amino-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1H-pyrimidine-2,4-dione

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.54%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.92%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.14%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.38%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.98%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.39%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.34%	99.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.16%	96.21%
CHEMBL3401	O75469	Pregnane X receptor	81.45%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.98%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.70%	95.56%

Plants that contains it

• Vicia faba
• Vicia narbonensis

Cross-Links

• PubChem: 88000
• LOTUS: LTS0240107
• wikiData: Q27106221