Flacourtoside A

Details

• Internal ID: d4cc6740-f374-480e-b40e-ea7f5686c892
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl benzoate
• SMILES (Canonical): C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)O)O)O)O
• SMILES (Isomeric): C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)O)O)O)O
• InChI: InChI=1S/C19H20O8/c20-12-6-8-13(9-7-12)26-19-17(23)16(22)15(21)14(27-19)10-25-18(24)11-4-2-1-3-5-11/h1-9,14-17,19-23H,10H2/t14-,15-,16+,17-,19-/m1/s1
• InChI Key: ZNWJKOJJZQDPSW-OGJJZOIMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₈
• Molecular Weight: 376.40 g/mol
• Exact Mass: 376.11581759 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: 0.40

Synonyms

• SCHEMBL7150854
• CHEMBL2036483

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	95.07%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.84%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.30%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.86%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	86.95%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.41%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.28%	90.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.02%	94.62%
CHEMBL4208	P20618	Proteasome component C5	84.47%	90.00%
CHEMBL226	P30542	Adenosine A1 receptor	84.43%	95.93%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.26%	83.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.10%	95.56%
CHEMBL2581	P07339	Cathepsin D	82.93%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.93%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.78%	99.23%
CHEMBL3891	P07384	Calpain 1	82.26%	93.04%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.78%	95.64%

Plants that contains it

• Breynia vitis-idaea
• Protea eximia

Cross-Links

• PubChem: 21672233
• LOTUS: LTS0167555
• wikiData: Q105380277