xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside

Details

• Internal ID: 80d9332e-bfda-46ea-a2ed-731903ef696b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 5-phenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
• SMILES (Canonical): C1=CC=C(C=C1)CCC(CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): C1=CC=C(C=C1)CCC(CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O
• InChI: InChI=1S/C17H24O8/c18-9-12-14(21)15(22)16(23)17(25-12)24-11(8-13(19)20)7-6-10-4-2-1-3-5-10/h1-5,11-12,14-18,21-23H,6-9H2,(H,19,20)
• InChI Key: HRYIDVZLDQBLFF-UHFFFAOYSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₈
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.14711772 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: -0.20

Synonyms

• SMR000440688
• xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside
• 5-phenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
• MEGxp0_001073
• CHEMBL1407474
• SCHEMBL15773392
• ACon0_001487
• ACon1_001072
• BDBM50578
• CHEBI:167942
• cid_16681750
• HMS2270F09
• AKOS040739896
• NCGC00169704-01
• NCGC00169704-02
• 3-Hydroxy-5-phenylpentanoic acid, O-?-D-Glucopyran
• BRD-A37584488-001-01-6
• 3-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-phenyl-pentanoic acid
• 5-phenyl-3-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-valeric acid
• 5-phenyl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]pentanoic acid
• NCGC00169704-02_C17H24O8_Benzenepentanoic acid, beta-(hexopyranosyloxy)-

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
CHEMBL2392	P06746	DNA polymerase beta	707.9 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.45%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.72%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.18%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	95.30%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.90%	99.17%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	90.22%	94.23%
CHEMBL3401	O75469	Pregnane X receptor	89.82%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.03%	95.50%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	87.62%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.48%	95.89%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.05%	94.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.87%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.19%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.86%	96.00%
CHEMBL3891	P07384	Calpain 1	80.07%	93.04%

Plants that contains it

• Collinsonia japonica
• Perilla frutescens
• Persicaria decipiens

Cross-Links

• PubChem: 16681750
• LOTUS: LTS0024981
• wikiData: Q105032888