D-glucosyl indole-3-carboxylate

Details

• Internal ID: 12fda1e7-3bf1-4a3d-a38e-efec4f31e1fc
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives
• IUPAC Name: [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1H-indole-3-carboxylate
• SMILES (Canonical): C1=CC=C2C(=C1)C(=CN2)C(=O)OC3C(C(C(C(O3)CO)O)O)O
• SMILES (Isomeric): C1=CC=C2C(=C1)C(=CN2)C(=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
• InChI: InChI=1S/C15H17NO7/c17-6-10-11(18)12(19)13(20)15(22-10)23-14(21)8-5-16-9-4-2-1-3-7(8)9/h1-5,10-13,15-20H,6H2/t10-,11-,12+,13-,15?/m1/s1
• InChI Key: OQZPHKHJQADXAS-CKMVWSRUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₇NO₇
• Molecular Weight: 323.30 g/mol
• Exact Mass: 323.10050188 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 0.40

Synonyms

• I3CO2Glc
• 1-(indol-3-ylcarbonyl)-D-glucose
• 1-O-(1H-indol-3-ylcarbonyl)-D-glucopyranose
• SCHEMBL326733
• CHEBI:65021
• Q27133584

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	98.65%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.59%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.05%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.82%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.72%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.61%	94.73%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	85.10%	92.67%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.81%	94.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.41%	97.09%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.38%	94.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.91%	89.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.13%	83.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.75%	92.62%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.06%	95.56%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 66655952
• LOTUS: LTS0109692
• wikiData: Q27133584