CID 13988327

Details

• Internal ID: 2e75e213-1506-4907-a931-a17e1626df9e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-quinoline-4-carboxylic acid
• SMILES (Canonical): C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)NC(=O)C=C2C(=O)O
• SMILES (Isomeric): C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)NC(=O)C=C2C(=O)O
• InChI: InChI=1S/C16H17NO9/c18-5-9-12(20)13(21)14(22)16(26-9)25-8-3-1-2-6-7(15(23)24)4-10(19)17-11(6)8/h1-4,9,12-14,16,18,20-22H,5H2,(H,17,19)(H,23,24)/t9-,12-,13+,14-,16-/m1/s1
• InChI Key: GRKTWUMXBYWXNZ-JCILWVLBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₇NO₉
• Molecular Weight: 367.31 g/mol
• Exact Mass: 367.09033112 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: -1.60

Synonyms

• CHEBI:179660
• DTXSID401153288
• 8-(beta-D-Glucopyranosyloxy)-1,2-dihydro-2-oxo-4-quinolinecarboxylic acid

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	97.46%	91.11%
CHEMBL220	P22303	Acetylcholinesterase	97.37%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.13%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.71%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.89%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.33%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.81%	94.80%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.48%	94.45%
CHEMBL2535	P11166	Glucose transporter	89.06%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.43%	99.17%
CHEMBL213	P08588	Beta-1 adrenergic receptor	87.39%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.07%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.37%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.05%	94.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.32%	91.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.09%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.83%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.70%	97.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.15%	81.11%
CHEMBL4040	P28482	MAP kinase ERK2	81.49%	83.82%

Plants that contains it

• Zea mays

Cross-Links

• PubChem: 13988327
• LOTUS: LTS0035132
• wikiData: Q104394038