2-(2-Phenylethyl)-5,6,7,8-tetrahydroxy-5,6,7,8-tetrahydrochromone

Details

• Internal ID: 2c9f4651-2af6-4652-9ad8-8f80668aa4f9
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 5,6,7,8-tetrahydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one
• SMILES (Canonical): C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C(C(C(C3O)O)O)O
• SMILES (Isomeric): C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C(C(C(C3O)O)O)O
• InChI: InChI=1S/C17H18O6/c18-11-8-10(7-6-9-4-2-1-3-5-9)23-17-12(11)13(19)14(20)15(21)16(17)22/h1-5,8,13-16,19-22H,6-7H2
• InChI Key: CWMIROLCTHMEEO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₆
• Molecular Weight: 318.32 g/mol
• Exact Mass: 318.11033829 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: -0.80

Synonyms

• 2-(2-phenylethyl)-5,6,7,8-tetrahydroxy-5,6,7,8-tetrahydrochromone

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
CHEMBL4040	P28482	MAP kinase ERK2	97.02%	83.82%
CHEMBL240	Q12809	HERG	92.75%	89.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.42%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.27%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.15%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.89%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.65%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.64%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	84.67%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.44%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.29%	90.71%

Plants that contains it

• Aquilaria sinensis

Cross-Links

• PubChem: 13606034
• LOTUS: LTS0123105
• wikiData: Q104971381