Acuminaminoside

Details

• Internal ID: bb4770bb-1818-4ce3-834c-5221a24d5132
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 1-(2-amino-1-benzofuran-3-yl)-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
• SMILES (Canonical): C1=CC=C(C(=C1)CC(=O)C2=C(OC3=CC=CC=C32)N)OC4C(C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): C1=CC=C(C(=C1)CC(=O)C2=C(OC3=CC=CC=C32)N)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
• InChI: InChI=1S/C22H23NO8/c23-21-17(12-6-2-4-8-15(12)29-21)13(25)9-11-5-1-3-7-14(11)30-22-20(28)19(27)18(26)16(10-24)31-22/h1-8,16,18-20,22,24,26-28H,9-10,23H2/t16-,18-,19+,20-,22-/m1/s1
• InChI Key: FSCPLBXCTGZFSA-QKYBYQKWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₃NO₈
• Molecular Weight: 429.40 g/mol
• Exact Mass: 429.14236669 g/mol
• Topological Polar Surface Area (TPSA): 156.00 Ų
• XlogP: 1.60

Synonyms

• Ethanone, 1-(2-amino-3-benzofuranyl)-2-(2-(beta-D-glucopyranosyloxy)phenyl)-
• 769954-40-7
• MLS000563049
• GAB-521-XX
• CHEMBL1513394
• HMS2268O13
• SMR001215824

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	99.33%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.66%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.63%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.29%	89.00%
CHEMBL220	P22303	Acetylcholinesterase	88.81%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.04%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.30%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.72%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.61%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.96%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	83.00%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.12%	92.62%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.85%	94.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.73%	86.33%
CHEMBL1741221	Q9Y4P1	Cysteine protease ATG4B	80.15%	87.50%

Plants that contains it

• Phyllanthus meghalayensis

Cross-Links

• PubChem: 21577089
• LOTUS: LTS0083046
• wikiData: Q105000576