Cibarin

Details

• Internal ID: 9e2f9f12-6ac1-4bd0-8b52-91e9aa1a840a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides
• IUPAC Name: [3,4,5-trihydroxy-6-(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate
• SMILES (Canonical): C(C[N+](=O)[O-])C(=O)OCC1C(C(C(C(O1)OC(=O)CC[N+](=O)[O-])O)O)O
• SMILES (Isomeric): C(C[N+](=O)[O-])C(=O)OCC1C(C(C(C(O1)OC(=O)CC[N+](=O)[O-])O)O)O
• InChI: InChI=1S/C12H18N2O12/c15-7(1-3-13(20)21)24-5-6-9(17)10(18)11(19)12(25-6)26-8(16)2-4-14(22)23/h6,9-12,17-19H,1-5H2
• InChI Key: PUSAAHYGRLPDMQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈N₂O₁₂
• Molecular Weight: 382.28 g/mol
• Exact Mass: 382.08597401 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: -2.50

Synonyms

• Cibarin
• C12H18N2O12
• DTXSID10960363
• NSC-279516
• 1,6-Bis-O-(3-nitropropanoyl)hexopyranose

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	91.77%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.26%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.99%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.38%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	83.99%	94.73%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.58%	91.24%
CHEMBL5255	O00206	Toll-like receptor 4	83.47%	92.50%
CHEMBL4040	P28482	MAP kinase ERK2	83.46%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.38%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.31%	94.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.80%	94.80%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.54%	95.64%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.30%	94.00%

Plants that contains it

• Astragalus cibarius
• Conioselinum anthriscoides
• Curcuma aromatica
• Ephedra equisetina
• Ephedra sinica

Cross-Links

• PubChem: 322363
• NPASS: NPC115568