Phenethyl rutinoside

Details

• Internal ID: fcbc1652-d8e9-469c-8c6c-76283c730985
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-methyl-6-[[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=CC=C3)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=CC=C3)O)O)O)O)O)O
• InChI: InChI=1S/C20H30O10/c1-10-13(21)15(23)17(25)20(29-10)28-9-12-14(22)16(24)18(26)19(30-12)27-8-7-11-5-3-2-4-6-11/h2-6,10,12-26H,7-9H2,1H3
• InChI Key: OKUGUNDXBGUFPA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₁₀
• Molecular Weight: 430.40 g/mol
• Exact Mass: 430.18389715 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: -1.70

Synonyms

• 2-methyl-6-[[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
• 88510-08-1
• CHEBI:167920
• 1,2-Hexadecanediol (8CI)(9CI)

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.42%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.70%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.66%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.62%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	92.90%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	88.80%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.61%	99.17%

Plants that contains it

• Ampelopsis glandulosa var. brevipedunculata
• Erica arborea
• Jasminum sambac
• Millingtonia hortensis
• Punica granatum
• Sedum sarmentosum

Cross-Links

• PubChem: 14312558
• LOTUS: LTS0128924
• wikiData: Q105193771