Uroxanthin

Details

• Internal ID: 5448c879-df72-459a-980d-d7773fcfdd0c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol
• SMILES (Canonical): C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)CO)O)O)O
• SMILES (Isomeric): C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)CO)O)O)O
• InChI: InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2
• InChI Key: XVARCVCWNFACQC-UHFFFAOYSA-N
• Popularity: 24 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₇NO₆
• Molecular Weight: 295.29 g/mol
• Exact Mass: 295.10558726 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: -0.10

Synonyms

• 1h-indol-3-yl hexopyranoside
• INDICAN
• 2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol
• Indol-3-yl-beta-D-galactopyranoside
• Indoxyl-beta-D-glucoside
• SMR000857133
• Indoxyl-.beta.-D-glucoside
• Indol-3-yl-glucoside, beta-D-
• NSC87517
• .beta.-D-Glucopyranoside, 1H-indol-3-yl
• Indoxyl-.beta.-D-glucose
• beta-indol-3-yl-glucoside
• MLS001332547
• MLS001332548
• CHEMBL1561942
• SCHEMBL19146754
• SCHEMBL19854408
• DTXSID10862015
• CHEBI:143543
• HMS2234D13
• HMS3370M06
• AKOS024287260
• NCGC00247043-01
• NCGC00247043-02
• Indole, 3-(.beta.-D-glucopyranosyloxy)-
• FT-0627233
• FT-0627234
• 47B3D6C6-D718-45FC-92CF-0407A1783356

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3797	Q13315	Serine-protein kinase ATM	28183.8 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.48%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.75%	94.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.76%	94.62%
CHEMBL2581	P07339	Cathepsin D	87.46%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.11%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.64%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.61%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.57%	89.62%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.13%	94.23%
CHEMBL213	P08588	Beta-1 adrenergic receptor	84.03%	95.56%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	81.08%	89.44%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.61%	95.83%
CHEMBL3401	O75469	Pregnane X receptor	80.49%	94.73%

Plants that contains it

• Calanthe lyroglossa var. lyroglossa
• Indigofera suffruticosa
• Isatis tinctoria
• Persicaria tinctoria
• Strobilanthes cusia

Cross-Links

• PubChem: 258533
• NPASS: NPC288349
• ChEMBL: CHEMBL1561942
• LOTUS: LTS0078029
• wikiData: Q105342753